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ENAMINE-ZINC04387559

 MMsINC code: MMs01539115
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   S1\C(=C/C(=O)Nc2sc(cn2)Cc2ccc(cc2)CC)\C(=O)NC1=O
InChI:   InChI=1/C17H15N3O3S2/c1-2-10-3-5-11(6-4-10)7-12-9-18-16(24-12)19-14(21)8-13-15(22)20-17(23)25-13/h3-6,8-9H,2,7H2,1H3,(H,18,19,21)(H,20,22,23)/b13-8-

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Potential Energy
Epot(MMFF94)=30.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -5.73555  SlogP: 3.10164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597888  Sterimol/B1: 2.81342  Sterimol/B2: 3.47469  Sterimol/B3: 4.18841
  Sterimol/B4: 6.16201  Sterimol/L: 19.7901 
 
 Surface and Volume Properties
  Accessible surface: 624.256  Positive charged surface: 345.539  Negative charged surface: 278.717  Volume: 327.5
  Hydrophobic surface: 365.894  Hydrophilic surface: 258.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.