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CHEMDIV-ZINC05108392

 MMsINC code: MMs00989649
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(CC)C(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C20H20N4O2S/c1-3-15(19(25)21-12-14-7-5-4-6-8-14)24-20(26)17-11-18-16(9-10-27-18)23(17)13(2)22-24/h4-11,15H,3,12H2,1-2H3,(H,21,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.7357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.60405  SlogP: 3.7015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901982  Sterimol/B1: 2.37811  Sterimol/B2: 2.54701  Sterimol/B3: 6.21678
  Sterimol/B4: 6.688  Sterimol/L: 19.703 
 
 Surface and Volume Properties
  Accessible surface: 648.734  Positive charged surface: 346.382  Negative charged surface: 302.352  Volume: 356.25
  Hydrophobic surface: 544.916  Hydrophilic surface: 103.818
 
 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.