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ENAMINE-ZINC03239808

 MMsINC code: MMs01324106
Type: Neutral
Formula: C31H26N2O3S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)CC(c2ccccc2)c2ccccc2)cc1)C
InChI:   InChI=1/C31H26N2O3S/c1-21-12-17-27-28(18-21)37-31(33-27)24-13-15-25(16-14-24)32-29(34)20-36-30(35)19-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-18,26H,19-20H2,1H3,(H,32,34)

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Potential Energy
Epot(MMFF94)=138.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.626 g/mol  logS: -9.19358  SlogP: 6.97562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0252308  Sterimol/B1: 4.00173  Sterimol/B2: 4.49581  Sterimol/B3: 5.04289
  Sterimol/B4: 6.32816  Sterimol/L: 25.2271 
 
 Surface and Volume Properties
  Accessible surface: 852.729  Positive charged surface: 484.353  Negative charged surface: 368.376  Volume: 488.875
  Hydrophobic surface: 756.262  Hydrophilic surface: 96.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.