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CHEMDIV-ZINC03047967

 MMsINC code: MMs00907983
Type: Neutral
Formula: C25H30N2O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)Nc3cccc(C)c3C)c2C)cc
1
InChI:   InChI=1/C25H30N2O4S/c1-15-11-16(2)14-27(13-15)32(29,30)20-9-10-23-21(12-20)19(5)24(31-23)25(28)26-22-8-6-7-17(3)18(22)4/h6-10,12,15-16H,11,13-14H2,1-5H3,(H,26,28)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=91.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.591 g/mol  logS: -6.81923  SlogP: 5.27696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362949  Sterimol/B1: 3.01878  Sterimol/B2: 3.10753  Sterimol/B3: 5.3431
  Sterimol/B4: 6.43021  Sterimol/L: 21.1881 
 
 Surface and Volume Properties
  Accessible surface: 733.67  Positive charged surface: 462.099  Negative charged surface: 266.416  Volume: 433.25
  Hydrophobic surface: 613.379  Hydrophilic surface: 120.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.