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APOLLO-ZINC00106766

 MMsINC code: MMs00042785
Type: Neutral
Formula: C9H7N3S2
SMILES:   s1nnc(c1)-c1ccc(cc1)C(=S)N
InChI:   InChI=1/C9H7N3S2/c10-9(13)7-3-1-6(2-4-7)8-5-14-12-11-8/h1-5H,(H2,10,13)

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Potential Energy
Epot(MMFF94)=49.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.308 g/mol  logS: -3.77984  SlogP: 1.8393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127905  Sterimol/B1: 2.23813  Sterimol/B2: 2.57782  Sterimol/B3: 3.3284
  Sterimol/B4: 4.92284  Sterimol/L: 13.3903 
 
 Surface and Volume Properties
  Accessible surface: 393.137  Positive charged surface: 193.219  Negative charged surface: 199.918  Volume: 190.875
  Hydrophobic surface: 220.26  Hydrophilic surface: 172.877
 
 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.