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ENAMINE-ZINC02629389

 MMsINC code: MMs01261183
Type: Neutral
Formula: C24H22ClN3O4S
SMILES:   Clc1ccccc1N1C(=O)C(N2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)CC1=O
InChI:   InChI=1/C24H22ClN3O4S/c25-20-7-3-4-8-21(20)28-23(29)16-22(24(28)30)26-11-13-27(14-12-26)33(31,32)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15,22H,11-14,16H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.976 g/mol  logS: -6.26585  SlogP: 3.1316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204265  Sterimol/B1: 2.80464  Sterimol/B2: 3.95526  Sterimol/B3: 4.28522
  Sterimol/B4: 10.1192  Sterimol/L: 12.9279 
 
 Surface and Volume Properties
  Accessible surface: 663.282  Positive charged surface: 340.112  Negative charged surface: 316.79  Volume: 421.375
  Hydrophobic surface: 551.581  Hydrophilic surface: 111.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.