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CHEMDIV-ZINC06749517

 MMsINC code: MMs01012226
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N(Cc2ccccc2)CC)cc1CC
InChI:   InChI=1/C21H22N4O2S/c1-3-16-10-17-19(28-16)11-18-21(27)25(22-14-24(17)18)13-20(26)23(4-2)12-15-8-6-5-7-9-15/h5-11,14H,3-4,12-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.0651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.70037  SlogP: 3.82747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399527  Sterimol/B1: 3.02357  Sterimol/B2: 4.02932  Sterimol/B3: 4.25531
  Sterimol/B4: 7.16404  Sterimol/L: 18.8211 
 
 Surface and Volume Properties
  Accessible surface: 671.329  Positive charged surface: 402.304  Negative charged surface: 269.025  Volume: 377.25
  Hydrophobic surface: 520.164  Hydrophilic surface: 151.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.