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CHEMBRIDGE-ZINC01051564

 MMsINC code: MMs00653191
Type: Neutral
Formula: C16H24ClN3O4S
SMILES:   Clc1cc(S(=O)(=O)N(CC(=O)N2CCN(CC2)CC)C)ccc1OC
InChI:   InChI=1/C16H24ClN3O4S/c1-4-19-7-9-20(10-8-19)16(21)12-18(2)25(22,23)13-5-6-15(24-3)14(17)11-13/h5-6,11H,4,7-10,12H2,1-3H3

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Potential Energy
Epot(MMFF94)=80.1452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.904 g/mol  logS: -2.52363  SlogP: 1.1332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800403  Sterimol/B1: 3.99466  Sterimol/B2: 4.13475  Sterimol/B3: 4.43618
  Sterimol/B4: 6.44536  Sterimol/L: 17.3497 
 
 Surface and Volume Properties
  Accessible surface: 613.192  Positive charged surface: 432.196  Negative charged surface: 180.996  Volume: 348.375
  Hydrophobic surface: 512.95  Hydrophilic surface: 100.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00653192
CHEMBRIDGE-ZINC01051564