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APOLLO-ZINC00319643

 MMsINC code: MMs00048682
Type: Neutral
Formula: C10H14N2O2S
SMILES:   S(=O)(=O)(N1CCNCC1)c1ccccc1
InChI:   InChI=1/C10H14N2O2S/c13-15(14,10-4-2-1-3-5-10)12-8-6-11-7-9-12/h1-5,11H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -1.21422  SlogP: 0.2805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113231  Sterimol/B1: 2.44025  Sterimol/B2: 3.61714  Sterimol/B3: 3.61888
  Sterimol/B4: 4.61103  Sterimol/L: 12.1706 
 
 Surface and Volume Properties
  Accessible surface: 412.633  Positive charged surface: 267.265  Negative charged surface: 145.368  Volume: 206.75
  Hydrophobic surface: 329.586  Hydrophilic surface: 83.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00048683
APOLLO-ZINC00319643