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ENAMINE-ZINC06560574

 MMsINC code: MMs01674422
Type: Neutral
Formula: C20H18N4O2S2
SMILES:   s1c2cc(NC(=O)C3=NN(CCC)C(=O)c4c3cccc4)ccc2nc1SC
InChI:   InChI=1/C20H18N4O2S2/c1-3-10-24-19(26)14-7-5-4-6-13(14)17(23-24)18(25)21-12-8-9-15-16(11-12)28-20(22-15)27-2/h4-9,11H,3,10H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=100.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -6.91912  SlogP: 4.2268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276283  Sterimol/B1: 2.1276  Sterimol/B2: 2.95225  Sterimol/B3: 3.98256
  Sterimol/B4: 10.6355  Sterimol/L: 18.9179 
 
 Surface and Volume Properties
  Accessible surface: 673.009  Positive charged surface: 380.939  Negative charged surface: 292.07  Volume: 368.75
  Hydrophobic surface: 509.558  Hydrophilic surface: 163.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.