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CHEMDIV-ZINC06809610

 MMsINC code: MMs01037259
Type: Ionized
Formula: C18H30ClN3O2S+2
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2[NH+]2CC[NH+](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/p+2/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=77.3633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.976 g/mol  logS: -3.13612  SlogP: -0.2672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127763  Sterimol/B1: 2.96245  Sterimol/B2: 5.30331  Sterimol/B3: 5.44352
  Sterimol/B4: 8.04163  Sterimol/L: 15.2085 
 
 Surface and Volume Properties
  Accessible surface: 615.025  Positive charged surface: 409.806  Negative charged surface: 205.219  Volume: 369.375
  Hydrophobic surface: 511.768  Hydrophilic surface: 103.257
 
 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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MMs01037258
CHEMDIV-ZINC06809610