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NCID-ZINC04411055

 MMsINC code: MMs02385765
Type: Neutral
Formula: C6H9N3O2S
SMILES:   S=C1N(C)C(=O)N(C)C(=O)C1N
InChI:   InChI=1/C6H9N3O2S/c1-8-4(10)3(7)5(12)9(2)6(8)11/h3H,7H2,1-2H3/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=33.1299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.223 g/mol  logS: -1.26045  SlogP: -0.8351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088055  Sterimol/B1: 2.66012  Sterimol/B2: 2.85809  Sterimol/B3: 2.97941
  Sterimol/B4: 5.7212  Sterimol/L: 9.91556 
 
 Surface and Volume Properties
  Accessible surface: 347.772  Positive charged surface: 233.465  Negative charged surface: 114.308  Volume: 156.625
  Hydrophobic surface: 162.535  Hydrophilic surface: 185.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.