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CHEMDIV-ZINC06809602

 MMsINC code: MMs01037245
Type: Ionized
Formula: C19H32ClN3O2S+2
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2[NH+]2CC[NH+](CC2)CCC)cc1
InChI:   InChI=1/C19H30ClN3O2S/c1-2-11-22-12-14-23(15-13-22)19-6-4-3-5-18(19)21-26(24,25)17-9-7-16(20)8-10-17/h7-10,18-19,21H,2-6,11-15H2,1H3/p+2/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=77.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.003 g/mol  logS: -3.33789  SlogP: 0.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969597  Sterimol/B1: 4.08994  Sterimol/B2: 4.44452  Sterimol/B3: 5.85525
  Sterimol/B4: 7.54876  Sterimol/L: 16.7809 
 
 Surface and Volume Properties
  Accessible surface: 643.236  Positive charged surface: 434.615  Negative charged surface: 208.622  Volume: 390.625
  Hydrophobic surface: 539.06  Hydrophilic surface: 104.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs01037244
CHEMDIV-ZINC06809602