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CHEMDIV-ZINC05108597

 MMsINC code: MMs00989741
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(C(=O)NCc2ccc(cc2)C)C)cc1
InChI:   InChI=1/C20H20N4O2S/c1-12-4-6-15(7-5-12)11-21-19(25)13(2)24-20(26)17-10-18-16(8-9-27-18)23(17)14(3)22-24/h4-10,13H,11H2,1-3H3,(H,21,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=94.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.8762  SlogP: 3.61982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442551  Sterimol/B1: 3.71115  Sterimol/B2: 4.40042  Sterimol/B3: 4.61757
  Sterimol/B4: 4.67448  Sterimol/L: 20.7458 
 
 Surface and Volume Properties
  Accessible surface: 662.336  Positive charged surface: 355.31  Negative charged surface: 307.026  Volume: 358.25
  Hydrophobic surface: 549.546  Hydrophilic surface: 112.79
 
 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.