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ENAMINE-ZINC03337630

 MMsINC code: MMs01380924
Type: Neutral
Formula: C23H23N3O5S
SMILES:   s1c2c(CCC2)c(C(OC)=O)c1NC(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1
InChI:   InChI=1/C23H23N3O5S/c1-31-20(28)18-14-8-4-10-16(14)32-19(18)24-17(27)12-26-21(29)23(25-22(26)30)11-5-7-13-6-2-3-9-15(13)23/h2-3,6,9H,4-5,7-8,10-12H2,1H3,(H,24,27)(H,25,30)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=103.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.519 g/mol  logS: -5.62001  SlogP: 3.05691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366248  Sterimol/B1: 2.04366  Sterimol/B2: 2.47528  Sterimol/B3: 5.49894
  Sterimol/B4: 9.13859  Sterimol/L: 18.8405 
 
 Surface and Volume Properties
  Accessible surface: 711.584  Positive charged surface: 460.349  Negative charged surface: 251.235  Volume: 403.875
  Hydrophobic surface: 566.197  Hydrophilic surface: 145.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.