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PUBCHEM-ZINC02824999

 MMsINC code: MMs02932795
Type: Neutral
Formula: C14H22ClN3S
SMILES:   Clc1cc(NC(=S)NCCCN(CC)CC)ccc1
InChI:   InChI=1/C14H22ClN3S/c1-3-18(4-2)10-6-9-16-14(19)17-13-8-5-7-12(15)11-13/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H2,16,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.87 g/mol  logS: -4.1332  SlogP: 3.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239113  Sterimol/B1: 2.18342  Sterimol/B2: 2.54035  Sterimol/B3: 4.07552
  Sterimol/B4: 6.59573  Sterimol/L: 17.9499 
 
 Surface and Volume Properties
  Accessible surface: 582.071  Positive charged surface: 356.894  Negative charged surface: 225.177  Volume: 294.875
  Hydrophobic surface: 444.425  Hydrophilic surface: 137.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02932796
PUBCHEM-ZINC02824999