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COMGENEX-ZINC04490031

 MMsINC code: MMs01141478
Type: Neutral
Formula: C13H20ClN3O2S
SMILES:   ClC(C(=O)N(CCCCC)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C13H20ClN3O2S/c1-3-4-5-7-17(12(19)10(2)14)9-11(18)16-13-15-6-8-20-13/h6,8,10H,3-5,7,9H2,1-2H3,(H,15,16,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=83.3147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.841 g/mol  logS: -3.77683  SlogP: 3.1476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715722  Sterimol/B1: 2.47653  Sterimol/B2: 3.02492  Sterimol/B3: 3.98806
  Sterimol/B4: 8.07644  Sterimol/L: 16.8716 
 
 Surface and Volume Properties
  Accessible surface: 554.341  Positive charged surface: 349.886  Negative charged surface: 204.454  Volume: 289.125
  Hydrophobic surface: 380.974  Hydrophilic surface: 173.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.