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PUBCHEM-ZINC00322646

 MMsINC code: MMs02653877
Type: Neutral
Formula: C16H17N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1ccccc1)C1CC1)C(OC)=O
InChI:   InChI=1/C16H17N3O3S/c1-22-15(20)13-10-23-14(18-13)9-19(12-7-8-12)16(21)17-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.396 g/mol  logS: -2.87858  SlogP: 3.3926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111071  Sterimol/B1: 2.24474  Sterimol/B2: 3.58448  Sterimol/B3: 3.63816
  Sterimol/B4: 9.71132  Sterimol/L: 13.4237 
 
 Surface and Volume Properties
  Accessible surface: 586.977  Positive charged surface: 366.175  Negative charged surface: 220.802  Volume: 306.625
  Hydrophobic surface: 468.363  Hydrophilic surface: 118.614
 
 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.