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IFLAB-ZINC02699219

 MMsINC code: MMs01995640
Type: Neutral
Formula: C25H27ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc(cc3)CC)c2N2CC(CCC2)C(OCC)=O)cc1
InChI:   InChI=1/C25H27ClN2O4S/c1-3-17-7-12-22-21(14-17)24(28-13-5-6-18(16-28)25(29)32-4-2)23(15-27-22)33(30,31)20-10-8-19(26)9-11-20/h7-12,14-15,18H,3-6,13,16H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.02 g/mol  logS: -6.63305  SlogP: 5.06287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202282  Sterimol/B1: 2.57246  Sterimol/B2: 4.30808  Sterimol/B3: 4.88121
  Sterimol/B4: 10.2389  Sterimol/L: 14.4392 
 
 Surface and Volume Properties
  Accessible surface: 695.153  Positive charged surface: 392.373  Negative charged surface: 299.433  Volume: 440.5
  Hydrophobic surface: 550.868  Hydrophilic surface: 144.285
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.