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PUBCHEM-ZINC04838392

 MMsINC code: MMs03177825
Type: Neutral
Formula: C13H21N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCC(CCCC)CC
InChI:   InChI=1/C13H21N3O2S/c1-3-5-6-10(4-2)9-15-11(17)12(18)16-13-14-7-8-19-13/h7-8,10H,3-6,9H2,1-2H3,(H,15,17)(H,14,16,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.396 g/mol  logS: -4.02254  SlogP: 2.4142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369079  Sterimol/B1: 2.25923  Sterimol/B2: 2.56104  Sterimol/B3: 3.81703
  Sterimol/B4: 8.34175  Sterimol/L: 17.8418 
 
 Surface and Volume Properties
  Accessible surface: 562.531  Positive charged surface: 379.054  Negative charged surface: 183.477  Volume: 276
  Hydrophobic surface: 391.533  Hydrophilic surface: 170.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.