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ENAMINE-ZINC02645525

 MMsINC code: MMs01271872
Type: Neutral
Formula: C25H22N2O3S2
SMILES:   s1cccc1CNC(=O)C1N(S(=O)(=O)c2cc3c(cc2)cccc3)Cc2c(C1)cccc2
InChI:   InChI=1/C25H22N2O3S2/c28-25(26-16-22-10-5-13-31-22)24-15-20-8-3-4-9-21(20)17-27(24)32(29,30)23-12-11-18-6-1-2-7-19(18)14-23/h1-14,24H,15-17H2,(H,26,28)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=100.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.594 g/mol  logS: -6.87523  SlogP: 4.86607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119942  Sterimol/B1: 2.62189  Sterimol/B2: 3.46122  Sterimol/B3: 5.98413
  Sterimol/B4: 10.181  Sterimol/L: 18.384 
 
 Surface and Volume Properties
  Accessible surface: 698.641  Positive charged surface: 363.182  Negative charged surface: 326.104  Volume: 417.125
  Hydrophobic surface: 623.869  Hydrophilic surface: 74.772
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.