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IFLAB-ZINC02713636

 MMsINC code: MMs01999932
Type: Neutral
Formula: C23H23ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc4OCCOc4c3)c2N2CC(CCC2)C)cc1
InChI:   InChI=1/C23H23ClN2O4S/c1-15-3-2-8-26(14-15)23-18-11-20-21(30-10-9-29-20)12-19(18)25-13-22(23)31(27,28)17-6-4-16(24)5-7-17/h4-7,11-13,15H,2-3,8-10,14H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=174.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.966 g/mol  logS: -5.80519  SlogP: 4.7285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200244  Sterimol/B1: 2.41166  Sterimol/B2: 2.71463  Sterimol/B3: 7.15683
  Sterimol/B4: 9.23137  Sterimol/L: 16.2059 
 
 Surface and Volume Properties
  Accessible surface: 638.63  Positive charged surface: 387.67  Negative charged surface: 248.086  Volume: 397.75
  Hydrophobic surface: 521.082  Hydrophilic surface: 117.548
 
 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.