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COMGENEX-ZINC05100728

 MMsINC code: MMs01175766
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CCCCC
InChI:   InChI=1/C15H25N3O2S/c1-4-6-7-8-14(20)18(12(3)5-2)11-13(19)17-15-16-9-10-21-15/h9-10,12H,4-8,11H2,1-3H3,(H,16,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=44.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.7359  SlogP: 3.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850068  Sterimol/B1: 3.4826  Sterimol/B2: 3.76078  Sterimol/B3: 3.94187
  Sterimol/B4: 8.30546  Sterimol/L: 17.2655 
 
 Surface and Volume Properties
  Accessible surface: 589.524  Positive charged surface: 402.221  Negative charged surface: 187.303  Volume: 313.75
  Hydrophobic surface: 443.747  Hydrophilic surface: 145.777
 
 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.