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AURORAFEINCHEMIE-ZINC03313152

 MMsINC code: MMs00455929
Type: Neutral
Formula: C18H17N3O2S2
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)C(=O)Nc1scc(n1)C
InChI:   InChI=1/C18H17N3O2S2/c1-12-11-25-18(19-12)21-16(22)14(10-13-6-3-2-4-7-13)20-17(23)15-8-5-9-24-15/h2-9,11,14H,10H2,1H3,(H,20,23)(H,19,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.485 g/mol  logS: -4.94824  SlogP: 3.49279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429909  Sterimol/B1: 3.23682  Sterimol/B2: 3.71989  Sterimol/B3: 6.32037
  Sterimol/B4: 6.84941  Sterimol/L: 15.9248 
 
 Surface and Volume Properties
  Accessible surface: 619.249  Positive charged surface: 317.981  Negative charged surface: 301.268  Volume: 335.25
  Hydrophobic surface: 533.371  Hydrophilic surface: 85.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.