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APOLLO-ZINC02243453

 MMsINC code: MMs00051303
Type: Neutral
Formula: C13H15ClN2O2S
SMILES:   Clc1c2c(cc(S(=O)(=O)NCCCN)cc2)ccc1
InChI:   InChI=1/C13H15ClN2O2S/c14-13-4-1-3-10-9-11(5-6-12(10)13)19(17,18)16-8-2-7-15/h1,3-6,9,16H,2,7-8,15H2

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Potential Energy
Epot(MMFF94)=19.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.794 g/mol  logS: -3.72816  SlogP: 2.1203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117924  Sterimol/B1: 2.23207  Sterimol/B2: 4.98134  Sterimol/B3: 5.25095
  Sterimol/B4: 5.70611  Sterimol/L: 14.9162 
 
 Surface and Volume Properties
  Accessible surface: 511.543  Positive charged surface: 269.297  Negative charged surface: 231.174  Volume: 259.875
  Hydrophobic surface: 361.452  Hydrophilic surface: 150.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00051304
APOLLO-ZINC02243453