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PUBCHEM-ZINC05721091

 MMsINC code: MMs03358739
Type: Neutral
Formula: C13H15N3O2S
SMILES:   S1C(CC(=O)NC(C)c2ccccc2)C(=O)N=C1N
InChI:   InChI=1/C13H15N3O2S/c1-8(9-5-3-2-4-6-9)15-11(17)7-10-12(18)16-13(14)19-10/h2-6,8,10H,7H2,1H3,(H,15,17)(H2,14,16,18)/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.69746  SlogP: 1.3061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105429  Sterimol/B1: 2.02654  Sterimol/B2: 2.59859  Sterimol/B3: 5.15106
  Sterimol/B4: 6.16667  Sterimol/L: 15.2681 
 
 Surface and Volume Properties
  Accessible surface: 508.674  Positive charged surface: 291.228  Negative charged surface: 217.445  Volume: 253.5
  Hydrophobic surface: 282.819  Hydrophilic surface: 225.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.