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IBS-ZINC02130829

 MMsINC code: MMs01792828
Type: Neutral
Formula: C21H21N3O5S
SMILES:   S(CCC(N1C(=O)c2c(NC1=O)cccc2)C(=O)NC(C(O)=O)c1ccccc1)C
InChI:   InChI=1/C21H21N3O5S/c1-30-12-11-16(18(25)23-17(20(27)28)13-7-3-2-4-8-13)24-19(26)14-9-5-6-10-15(14)22-21(24)29/h2-10,16-17H,11-12H2,1H3,(H,22,29)(H,23,25)(H,27,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.481 g/mol  logS: -4.96187  SlogP: 2.8336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119503  Sterimol/B1: 2.45269  Sterimol/B2: 4.56181  Sterimol/B3: 4.74401
  Sterimol/B4: 9.7255  Sterimol/L: 17.6947 
 
 Surface and Volume Properties
  Accessible surface: 684.876  Positive charged surface: 376.473  Negative charged surface: 308.403  Volume: 381.75
  Hydrophobic surface: 469.183  Hydrophilic surface: 215.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01792829
IBS-ZINC02130829