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PUBCHEM-ZINC00325507

 MMsINC code: MMs02654722
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCC1)C(CC)C
InChI:   InChI=1/C14H21N3O2S/c1-3-10(2)17(13(19)11-5-4-6-11)9-12(18)16-14-15-7-8-20-14/h7-8,10-11H,3-6,9H2,1-2H3,(H,15,16,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.80519  SlogP: 2.5088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182135  Sterimol/B1: 2.22714  Sterimol/B2: 2.4269  Sterimol/B3: 5.22104
  Sterimol/B4: 7.86635  Sterimol/L: 14.4199 
 
 Surface and Volume Properties
  Accessible surface: 520.869  Positive charged surface: 250.454  Negative charged surface: 131.838  Volume: 286.75
  Hydrophobic surface: 413.917  Hydrophilic surface: 106.952
 
 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.