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ENAMINE-ZINC06649711

 MMsINC code: MMs01690849
Type: Neutral
Formula: C10H14N4O2S
SMILES:   S(C(C(=O)NC(=O)NCC)C)c1ncccn1
InChI:   InChI=1/C10H14N4O2S/c1-3-11-9(16)14-8(15)7(2)17-10-12-5-4-6-13-10/h4-7H,3H2,1-2H3,(H2,11,14,15,16)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=11.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.314 g/mol  logS: -2.9664  SlogP: 0.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373658  Sterimol/B1: 2.45886  Sterimol/B2: 3.08884  Sterimol/B3: 4.21744
  Sterimol/B4: 4.62269  Sterimol/L: 16.9559 
 
 Surface and Volume Properties
  Accessible surface: 486.367  Positive charged surface: 333.712  Negative charged surface: 152.655  Volume: 230.625
  Hydrophobic surface: 291.741  Hydrophilic surface: 194.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.