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CHEMDIV-ZINC06749541

 MMsINC code: MMs01012252
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NCCc2ccccc2)cc1CC
InChI:   InChI=1/C20H20N4O2S/c1-2-15-10-16-18(27-15)11-17-20(26)24(22-13-23(16)17)12-19(25)21-9-8-14-6-4-3-5-7-14/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=81.8967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.54062  SlogP: 2.87124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467724  Sterimol/B1: 1.99577  Sterimol/B2: 3.93403  Sterimol/B3: 4.25388
  Sterimol/B4: 7.15666  Sterimol/L: 20.6654 
 
 Surface and Volume Properties
  Accessible surface: 670.828  Positive charged surface: 406.324  Negative charged surface: 264.504  Volume: 354.5
  Hydrophobic surface: 514.516  Hydrophilic surface: 156.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.