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CHEMDIV-ZINC06809610

 MMsINC code: MMs01037258
Type: Neutral
Formula: C18H28ClN3O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N2CCN(CC2)CC)cc1
InChI:   InChI=1/C18H28ClN3O2S/c1-2-21-11-13-22(14-12-21)18-6-4-3-5-17(18)20-25(23,24)16-9-7-15(19)8-10-16/h7-10,17-18,20H,2-6,11-14H2,1H3/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=66.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.96 g/mol  logS: -3.1849  SlogP: 2.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093182  Sterimol/B1: 2.19069  Sterimol/B2: 3.16428  Sterimol/B3: 5.04858
  Sterimol/B4: 7.96995  Sterimol/L: 17.5117 
 
 Surface and Volume Properties
  Accessible surface: 603.016  Positive charged surface: 386.786  Negative charged surface: 216.23  Volume: 360.25
  Hydrophobic surface: 520.637  Hydrophilic surface: 82.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01037259
CHEMDIV-ZINC06809610