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COMGENEX-ZINC06722011

 MMsINC code: MMs01192671
Type: Neutral
Formula: C23H31N3O3S
SMILES:   s1cccc1CC(=O)N(Cc1cc(NC(=O)CC)ccc1N(C)C)CC1OCCC1
InChI:   InChI=1/C23H31N3O3S/c1-4-22(27)24-18-9-10-21(25(2)3)17(13-18)15-26(16-19-7-5-11-29-19)23(28)14-20-8-6-12-30-20/h6,8-10,12-13,19H,4-5,7,11,14-16H2,1-3H3,(H,24,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=171.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.585 g/mol  logS: -4.09471  SlogP: 4.17927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765288  Sterimol/B1: 3.27049  Sterimol/B2: 4.82964  Sterimol/B3: 6.47578
  Sterimol/B4: 6.59237  Sterimol/L: 18.3402 
 
 Surface and Volume Properties
  Accessible surface: 711.294  Positive charged surface: 514.462  Negative charged surface: 196.832  Volume: 423.5
  Hydrophobic surface: 628.787  Hydrophilic surface: 82.507
 
 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.