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CHEMDIV-ZINC05109152

 MMsINC code: MMs00989972
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)CCCC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H22N4O2S/c1-14(16-7-4-3-5-8-16)22-20(26)9-6-11-24-21(27)18-13-19-17(10-12-28-19)25(18)15(2)23-24/h3-5,7-8,10,12-14H,6,9,11H2,1-2H3,(H,22,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=76.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.48597  SlogP: 4.0932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478344  Sterimol/B1: 2.2441  Sterimol/B2: 3.59303  Sterimol/B3: 3.93267
  Sterimol/B4: 7.23615  Sterimol/L: 21.6335 
 
 Surface and Volume Properties
  Accessible surface: 677.748  Positive charged surface: 380.968  Negative charged surface: 296.78  Volume: 372.875
  Hydrophobic surface: 566.168  Hydrophilic surface: 111.58
 
 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.