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PUBCHEM-ZINC00326854

 MMsINC code: MMs02655280
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccccc1)CC1OCCC1
InChI:   InChI=1/C17H19N3O3S/c21-15(19-17-18-8-10-24-17)12-20(11-14-7-4-9-23-14)16(22)13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2,(H,18,19,21)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -3.58784  SlogP: 2.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653877  Sterimol/B1: 2.614  Sterimol/B2: 3.0776  Sterimol/B3: 3.61683
  Sterimol/B4: 9.17108  Sterimol/L: 15.7787 
 
 Surface and Volume Properties
  Accessible surface: 590.38  Positive charged surface: 382.576  Negative charged surface: 207.804  Volume: 317.25
  Hydrophobic surface: 498.621  Hydrophilic surface: 91.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.