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NIH-ZINC02850747

 MMsINC code: MMs02524416
Type: Neutral
Formula: C12H18Cl2N2O2S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)NCC(CN(C)C)C
InChI:   InChI=1/C12H18Cl2N2O2S/c1-9(8-16(2)3)7-15-19(17,18)12-6-10(13)4-5-11(12)14/h4-6,9,15H,7-8H2,1-3H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=42.6202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.26 g/mol  logS: -2.99287  SlogP: 2.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982185  Sterimol/B1: 2.6462  Sterimol/B2: 3.6938  Sterimol/B3: 4.09274
  Sterimol/B4: 6.28616  Sterimol/L: 15.7472 
 
 Surface and Volume Properties
  Accessible surface: 526.409  Positive charged surface: 292.401  Negative charged surface: 234.008  Volume: 279.125
  Hydrophobic surface: 433.116  Hydrophilic surface: 93.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs02524417
NIH-ZINC02850747