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KEYORGANICS-ZINC04060370

 MMsINC code: MMs02120575
Type: Neutral
Formula: C9H14ClN3S
SMILES:   Clc1sc(cn1)CN1CCCNCC1
InChI:   InChI=1/C9H14ClN3S/c10-9-12-6-8(14-9)7-13-4-1-2-11-3-5-13/h6,11H,1-5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.751 g/mol  logS: -1.73246  SlogP: 1.8582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184657  Sterimol/B1: 2.69472  Sterimol/B2: 3.84285  Sterimol/B3: 4.12799
  Sterimol/B4: 4.86938  Sterimol/L: 12.824 
 
 Surface and Volume Properties
  Accessible surface: 414.715  Positive charged surface: 261.735  Negative charged surface: 152.98  Volume: 208.125
  Hydrophobic surface: 359.159  Hydrophilic surface: 55.556
 
 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


MMs02120576
KEYORGANICS-ZINC04060370