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ENAMINE-ZINC03237128

 MMsINC code: MMs01322553
Type: Neutral
Formula: C29H25N3O3S
SMILES:   S(=O)(=O)(N\N=C\c1c2c(n(c1-c1ccccc1)-c1ccccc1)cccc2)c1ccc(OC
C)cc1
InChI:   InChI=1/C29H25N3O3S/c1-2-35-24-17-19-25(20-18-24)36(33,34)31-30-21-27-26-15-9-10-16-28(26)32(23-13-7-4-8-14-23)29(27)22-11-5-3-6-12-22/h3-21,31H,2H2,1H3/b30-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.603 g/mol  logS: -8.29318  SlogP: 6.0086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109032  Sterimol/B1: 2.48466  Sterimol/B2: 3.52017  Sterimol/B3: 7.2017
  Sterimol/B4: 8.68443  Sterimol/L: 18.6165 
 
 Surface and Volume Properties
  Accessible surface: 791.806  Positive charged surface: 439.058  Negative charged surface: 346.964  Volume: 473
  Hydrophobic surface: 655.005  Hydrophilic surface: 136.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.