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CHEMDIV-ZINC05108877

 MMsINC code: MMs00989856
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C20H20N4O2S/c1-2-18-22-23(13-19(25)21-10-8-14-6-4-3-5-7-14)20(26)16-12-17-15(24(16)18)9-11-27-17/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=90.2894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.33831  SlogP: 3.08907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067508  Sterimol/B1: 2.41052  Sterimol/B2: 3.91522  Sterimol/B3: 4.1938
  Sterimol/B4: 8.4415  Sterimol/L: 19.6061 
 
 Surface and Volume Properties
  Accessible surface: 655.535  Positive charged surface: 368.948  Negative charged surface: 286.588  Volume: 356.625
  Hydrophobic surface: 532.746  Hydrophilic surface: 122.789
 
 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.