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NCID-ZINC01733676

 MMsINC code: MMs02356070
Type: Neutral
Formula: C11H17N3O2S
SMILES:   S(CCC(N(CCC#N)CCC#N)C(O)=O)C
InChI:   InChI=1/C11H17N3O2S/c1-17-9-4-10(11(15)16)14(7-2-5-12)8-3-6-13/h10H,2-4,7-9H2,1H3,(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=57.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.342 g/mol  logS: -1.1965  SlogP: 1.32207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.384896  Sterimol/B1: 3.67715  Sterimol/B2: 3.81896  Sterimol/B3: 5.89759
  Sterimol/B4: 7.03176  Sterimol/L: 13.4111 
 
 Surface and Volume Properties
  Accessible surface: 500.753  Positive charged surface: 299.88  Negative charged surface: 200.872  Volume: 246.875
  Hydrophobic surface: 221.249  Hydrophilic surface: 279.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.