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PUBCHEM-ZINC04676959

 MMsINC code: MMs03153255
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C15H17N3O2S/c1-10(2)9-13(19)17-12-5-3-11(4-6-12)14(20)18-15-16-7-8-21-15/h3-8,10H,9H2,1-2H3,(H,17,19)(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.2679  SlogP: 3.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012295  Sterimol/B1: 2.35141  Sterimol/B2: 2.53384  Sterimol/B3: 3.29062
  Sterimol/B4: 6.7379  Sterimol/L: 19.0049 
 
 Surface and Volume Properties
  Accessible surface: 557.368  Positive charged surface: 341.284  Negative charged surface: 216.083  Volume: 284.25
  Hydrophobic surface: 406.853  Hydrophilic surface: 150.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.