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CHEMDIV-ZINC00152079

 MMsINC code: MMs00834954
Type: Neutral
Formula: C12H13N3O2S
SMILES:   s1c2c(nc1NC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C12H13N3O2S/c16-12(15-5-7-17-8-6-15)14-11-13-9-3-1-2-4-10(9)18-11/h1-4H,5-8H2,(H,13,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -2.90053  SlogP: 2.1604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270657  Sterimol/B1: 2.93619  Sterimol/B2: 3.18462  Sterimol/B3: 3.20075
  Sterimol/B4: 4.6967  Sterimol/L: 15.0317 
 
 Surface and Volume Properties
  Accessible surface: 471.981  Positive charged surface: 316.787  Negative charged surface: 155.194  Volume: 234.5
  Hydrophobic surface: 383.495  Hydrophilic surface: 88.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.