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PUBCHEM-ZINC00326758

 MMsINC code: MMs02655232
Type: Neutral
Formula: C14H19N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCC1)CC1CC1
InChI:   InChI=1/C14H19N3O2S/c18-12(16-14-15-6-7-20-14)9-17(8-10-4-5-10)13(19)11-2-1-3-11/h6-7,10-11H,1-5,8-9H2,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.391 g/mol  logS: -2.57771  SlogP: 2.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112775  Sterimol/B1: 2.32596  Sterimol/B2: 4.64751  Sterimol/B3: 4.95138
  Sterimol/B4: 6.5081  Sterimol/L: 14.8594 
 
 Surface and Volume Properties
  Accessible surface: 538.991  Positive charged surface: 248.456  Negative charged surface: 152.876  Volume: 280.75
  Hydrophobic surface: 413.06  Hydrophilic surface: 125.931
 
 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.