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CHEMDIV-ZINC06809598

 MMsINC code: MMs01037236
Type: Neutral
Formula: C17H26ClN3O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N2CCN(CC2)C)cc1
InChI:   InChI=1/C17H26ClN3O2S/c1-20-10-12-21(13-11-20)17-5-3-2-4-16(17)19-24(22,23)15-8-6-14(18)7-9-15/h6-9,16-17,19H,2-5,10-13H2,1H3/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=66.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.933 g/mol  logS: -2.85769  SlogP: 2.1769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103549  Sterimol/B1: 2.40491  Sterimol/B2: 3.82379  Sterimol/B3: 4.34943
  Sterimol/B4: 7.52126  Sterimol/L: 17.2511 
 
 Surface and Volume Properties
  Accessible surface: 576.6  Positive charged surface: 386.121  Negative charged surface: 190.48  Volume: 341
  Hydrophobic surface: 516.279  Hydrophilic surface: 60.321
 
 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


MMs01037237
CHEMDIV-ZINC06809598