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ENAMINE-ZINC03559697

 MMsINC code: MMs01508282
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(=O)NC2CCC(O)CC2)C)ccc1
InChI:   InChI=1/C20H23ClN2O4S/c1-23(17-6-3-5-15(21)13-17)28(26,27)19-7-2-4-14(12-19)20(25)22-16-8-10-18(24)11-9-16/h2-7,12-13,16,18,24H,8-11H2,1H3,(H,22,25)/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.7561  SlogP: 3.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567152  Sterimol/B1: 2.2929  Sterimol/B2: 3.63629  Sterimol/B3: 4.7905
  Sterimol/B4: 8.01206  Sterimol/L: 18.398 
 
 Surface and Volume Properties
  Accessible surface: 653.984  Positive charged surface: 364.491  Negative charged surface: 289.494  Volume: 376.5
  Hydrophobic surface: 518.273  Hydrophilic surface: 135.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.