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NCID-ZINC01596848

 MMsINC code: MMs02250802
Type: Neutral
Formula: C8H10N4O2S
SMILES:   S=C1NC2=C(N(C)C(=O)N(C)C2=O)N1C
InChI:   InChI=1/C8H10N4O2S/c1-10-5-4(9-7(10)15)6(13)12(3)8(14)11(5)2/h1-3H3,(H,9,15)

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Potential Energy
Epot(MMFF94)=32.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.26 g/mol  logS: -2.1316  SlogP: -0.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324719  Sterimol/B1: 2.51286  Sterimol/B2: 2.51343  Sterimol/B3: 4.02224
  Sterimol/B4: 5.48722  Sterimol/L: 11.4803 
 
 Surface and Volume Properties
  Accessible surface: 389.078  Positive charged surface: 267.604  Negative charged surface: 121.474  Volume: 193.125
  Hydrophobic surface: 200.164  Hydrophilic surface: 188.914
 
 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: no related molecules available.