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COMGENEX-ZINC00323866

 MMsINC code: MMs01122743
Type: Neutral
Formula: C15H23ClN4OS
SMILES:   Clc1nc(SCC(=O)NCC(C)C)nc(N2CCCCC2)c1
InChI:   InChI=1/C15H23ClN4OS/c1-11(2)9-17-14(21)10-22-15-18-12(16)8-13(19-15)20-6-4-3-5-7-20/h8,11H,3-7,9-10H2,1-2H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=39.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.895 g/mol  logS: -4.85257  SlogP: 2.9846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221071  Sterimol/B1: 2.73193  Sterimol/B2: 3.47721  Sterimol/B3: 3.60071
  Sterimol/B4: 6.90921  Sterimol/L: 19.7412 
 
 Surface and Volume Properties
  Accessible surface: 621.476  Positive charged surface: 405.317  Negative charged surface: 216.159  Volume: 323.125
  Hydrophobic surface: 459.367  Hydrophilic surface: 162.109
 
 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: no related molecules available.