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CHEMDIV-ZINC06749539

 MMsINC code: MMs01012249
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC(C)c2ccccc2)cc1CC
InChI:   InChI=1/C20H20N4O2S/c1-3-15-9-16-18(27-15)10-17-20(26)24(21-12-23(16)17)11-19(25)22-13(2)14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3,(H,22,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=82.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.80636  SlogP: 3.48527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457594  Sterimol/B1: 2.66345  Sterimol/B2: 3.58908  Sterimol/B3: 4.39798
  Sterimol/B4: 6.271  Sterimol/L: 20.9406 
 
 Surface and Volume Properties
  Accessible surface: 659.898  Positive charged surface: 386.656  Negative charged surface: 273.241  Volume: 357.75
  Hydrophobic surface: 499.012  Hydrophilic surface: 160.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.