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ENAMINE-ZINC03570849

 MMsINC code: MMs01513725
Type: Neutral
Formula: C23H27N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C1CC(=O)N(Cc2ccccc2)C1=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C23H27N3O4S/c1-17-8-9-20(14-18(17)2)31(29,30)25-12-10-24(11-13-25)21-15-22(27)26(23(21)28)16-19-6-4-3-5-7-19/h3-9,14,21H,10-13,15-16H2,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=86.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.552 g/mol  logS: -4.54556  SlogP: 2.20384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1005  Sterimol/B1: 2.42783  Sterimol/B2: 2.57505  Sterimol/B3: 5.88881
  Sterimol/B4: 8.11826  Sterimol/L: 17.8067 
 
 Surface and Volume Properties
  Accessible surface: 695.964  Positive charged surface: 428.469  Negative charged surface: 267.495  Volume: 410.625
  Hydrophobic surface: 572.57  Hydrophilic surface: 123.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.