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CHEMDIV-ZINC06752168

 MMsINC code: MMs01015309
Type: Neutral
Formula: C21H22N4O3S
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)C\N=C/1\C(N2CCC(CC2)C)C(=O)C\1=O
InChI:   InChI=1/C21H22N4O3S/c1-13-6-9-25(10-7-13)17-16(18(26)19(17)27)23-12-14-2-4-15(5-3-14)20(28)24-21-22-8-11-29-21/h2-5,8,11,13,17H,6-7,9-10,12H2,1H3,(H,22,24,28)/b23-16-/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -5.20472  SlogP: 2.8551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366843  Sterimol/B1: 2.95504  Sterimol/B2: 3.81323  Sterimol/B3: 5.14639
  Sterimol/B4: 6.00336  Sterimol/L: 22.4073 
 
 Surface and Volume Properties
  Accessible surface: 687.124  Positive charged surface: 408.691  Negative charged surface: 262.558  Volume: 379
  Hydrophobic surface: 488.841  Hydrophilic surface: 198.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs01015310
CHEMDIV-ZINC06752168