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ENAMINE-ZINC06602993

 MMsINC code: MMs01684239
Type: Neutral
Formula: C12H17N3O2S
SMILES:   s1cccc1C(=O)NCC(=O)N1CCN(CC1)C
InChI:   InChI=1/C12H17N3O2S/c1-14-4-6-15(7-5-14)11(16)9-13-12(17)10-3-2-8-18-10/h2-3,8H,4-7,9H2,1H3,(H,13,17)

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Potential Energy
Epot(MMFF94)=54.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -1.45099  SlogP: 0.2519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332498  Sterimol/B1: 2.54622  Sterimol/B2: 3.23822  Sterimol/B3: 4.08909
  Sterimol/B4: 4.38292  Sterimol/L: 16.9005 
 
 Surface and Volume Properties
  Accessible surface: 497.076  Positive charged surface: 337.265  Negative charged surface: 159.811  Volume: 249.25
  Hydrophobic surface: 414.81  Hydrophilic surface: 82.266
 
 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


MMs01684240
ENAMINE-ZINC06602993