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COMGENEX-ZINC04346232

 MMsINC code: MMs01131574
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)c1onc(n1)-c1cc(ccc1)C)\C=C\c1ccccc1
InChI:   InChI=1/C22H23N3O3S/c1-17-7-5-10-19(15-17)21-23-22(28-24-21)20-11-6-13-25(16-20)29(26,27)14-12-18-8-3-2-4-9-18/h2-5,7-10,12,14-15,20H,6,11,13,16H2,1H3/b14-12+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -6.04413  SlogP: 4.22512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730827  Sterimol/B1: 4.18488  Sterimol/B2: 4.31211  Sterimol/B3: 6.17783
  Sterimol/B4: 6.64134  Sterimol/L: 17.4088 
 
 Surface and Volume Properties
  Accessible surface: 693.907  Positive charged surface: 386.066  Negative charged surface: 307.841  Volume: 384.375
  Hydrophobic surface: 591.477  Hydrophilic surface: 102.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.