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CHEMDIV-ZINC05131638

 MMsINC code: MMs00990529
Type: Neutral
Formula: C23H24N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)N2CCc3c(C2)cccc3)cc1CC
InChI:   InChI=1/C23H24N4O2S/c1-3-17-11-18-20(30-17)12-19-23(29)26(24-21(4-2)27(18)19)14-22(28)25-10-9-15-7-5-6-8-16(15)13-25/h5-8,11-12H,3-4,9-10,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=99.6903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -4.86988  SlogP: 4.14384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615828  Sterimol/B1: 3.02101  Sterimol/B2: 4.90302  Sterimol/B3: 5.30683
  Sterimol/B4: 5.825  Sterimol/L: 20.5694 
 
 Surface and Volume Properties
  Accessible surface: 697.56  Positive charged surface: 436.382  Negative charged surface: 261.178  Volume: 395.875
  Hydrophobic surface: 568.94  Hydrophilic surface: 128.62
 
 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.