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IBS-ZINC03122273

 MMsINC code: MMs01870531
Type: Neutral
Formula: C6H10N4OS
SMILES:   S=C1NC2N(C)C(=O)N(C2N1)C
InChI:   InChI=1/C6H10N4OS/c1-9-3-4(8-5(12)7-3)10(2)6(9)11/h3-4H,1-2H3,(H2,7,8,12)/t3-,4+

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Potential Energy
Epot(MMFF94)=-13.9892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.239 g/mol  logS: -0.68192  SlogP: -0.8865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185188  Sterimol/B1: 2.96212  Sterimol/B2: 3.45753  Sterimol/B3: 3.59622
  Sterimol/B4: 7.20705  Sterimol/L: 9.27043 
 
 Surface and Volume Properties
  Accessible surface: 361.257  Positive charged surface: 254.836  Negative charged surface: 106.421  Volume: 163.375
  Hydrophobic surface: 187.967  Hydrophilic surface: 173.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.