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ENAMINE-ZINC03503917

 MMsINC code: MMs01478413
Type: Neutral
Formula: C11H11N3O2S2
SMILES:   s1c2c(nc1SC(C(=O)NC(=O)N)C)cccc2
InChI:   InChI=1/C11H11N3O2S2/c1-6(9(15)14-10(12)16)17-11-13-7-4-2-3-5-8(7)18-11/h2-6H,1H3,(H3,12,14,15,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=39.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.36 g/mol  logS: -4.52743  SlogP: 1.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332395  Sterimol/B1: 2.31081  Sterimol/B2: 3.58395  Sterimol/B3: 4.20555
  Sterimol/B4: 4.34866  Sterimol/L: 16.6333 
 
 Surface and Volume Properties
  Accessible surface: 482.997  Positive charged surface: 253.964  Negative charged surface: 229.032  Volume: 237.125
  Hydrophobic surface: 241.457  Hydrophilic surface: 241.54
 
 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.