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NCID-ZINC01625751

 MMsINC code: MMs02272387
Type: Neutral
Formula: C21H22N4O6S
SMILES:   s1c(ccc1N(Cc1cc2c(N=C(NC2=O)C)cc1)C)C(=O)NC(CCC(O)=O)C(O)=O
InChI:   InChI=1/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.495 g/mol  logS: -4.23355  SlogP: 2.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657686  Sterimol/B1: 2.55847  Sterimol/B2: 3.08289  Sterimol/B3: 4.45114
  Sterimol/B4: 11.0925  Sterimol/L: 16.5679 
 
 Surface and Volume Properties
  Accessible surface: 704.274  Positive charged surface: 438.96  Negative charged surface: 265.314  Volume: 401.25
  Hydrophobic surface: 410.26  Hydrophilic surface: 294.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02272388
NCID-ZINC01625751