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COMGENEX-ZINC04709069

 MMsINC code: MMs01153626
Type: Neutral
Formula: C14H22ClN3O2S
SMILES:   ClC(C(=O)N(Cc1scc(n1)C(=O)NCCC)CCC)C
InChI:   InChI=1/C14H22ClN3O2S/c1-4-6-16-13(19)11-9-21-12(17-11)8-18(7-5-2)14(20)10(3)15/h9-10H,4-8H2,1-3H3,(H,16,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.9804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.868 g/mol  logS: -2.57597  SlogP: 3.3351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564406  Sterimol/B1: 3.41685  Sterimol/B2: 3.58837  Sterimol/B3: 4.11869
  Sterimol/B4: 6.58431  Sterimol/L: 17.1743 
 
 Surface and Volume Properties
  Accessible surface: 598.747  Positive charged surface: 361.948  Negative charged surface: 236.798  Volume: 311.5
  Hydrophobic surface: 400.989  Hydrophilic surface: 197.758
 
 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.