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PUBCHEM-ZINC04165915

 MMsINC code: MMs03095443
Type: Neutral
Formula: C14H15N3O3S
SMILES:   s1ccnc1NC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C
InChI:   InChI=1/C14H15N3O3S/c1-8(11(18)16-14-15-6-7-21-14)17-12(19)9-4-2-3-5-10(9)13(17)20/h2-3,6-10H,4-5H2,1H3,(H,15,16,18)/t8-,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.358 g/mol  logS: -1.91974  SlogP: 1.4213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079359  Sterimol/B1: 2.24596  Sterimol/B2: 2.38772  Sterimol/B3: 4.84143
  Sterimol/B4: 6.92585  Sterimol/L: 16.1111 
 
 Surface and Volume Properties
  Accessible surface: 504.535  Positive charged surface: 305.523  Negative charged surface: 199.012  Volume: 268.875
  Hydrophobic surface: 337.539  Hydrophilic surface: 166.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.