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ASINEX-ZINC00642808

 MMsINC code: MMs00144719
Type: Neutral
Formula: C17H16N4O3S
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(NC(=O)C)cc1)c1nc(ccn1)C
InChI:   InChI=1/C17H16N4O3S/c1-10-7-8-18-17(19-10)25-14-9-15(23)21(16(14)24)13-5-3-12(4-6-13)20-11(2)22/h3-8,14H,9H2,1-2H3,(H,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=69.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.406 g/mol  logS: -4.74223  SlogP: 2.16762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483649  Sterimol/B1: 2.30799  Sterimol/B2: 2.43701  Sterimol/B3: 4.91111
  Sterimol/B4: 7.70068  Sterimol/L: 18.4984 
 
 Surface and Volume Properties
  Accessible surface: 606.294  Positive charged surface: 360.186  Negative charged surface: 246.107  Volume: 319.375
  Hydrophobic surface: 440.192  Hydrophilic surface: 166.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.