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COMGENEX-ZINC04708465

 MMsINC code: MMs01153458
Type: Neutral
Formula: C20H18N2O2S
SMILES:   s1c2n(Cc3ccccc3C)c(cc2cc1)C(=O)NCc1occc1
InChI:   InChI=1/C20H18N2O2S/c1-14-5-2-3-6-16(14)13-22-18(11-15-8-10-25-20(15)22)19(23)21-12-17-7-4-9-24-17/h2-11H,12-13H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.442 g/mol  logS: -6.04738  SlogP: 5.11532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128244  Sterimol/B1: 3.04315  Sterimol/B2: 3.54462  Sterimol/B3: 4.45013
  Sterimol/B4: 6.87574  Sterimol/L: 15.049 
 
 Surface and Volume Properties
  Accessible surface: 556.734  Positive charged surface: 283.219  Negative charged surface: 267.511  Volume: 331.25
  Hydrophobic surface: 494.473  Hydrophilic surface: 62.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.