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PUBCHEM-ZINC02010400

 MMsINC code: MMs02848704
Type: Neutral
Formula: C10H8N2O2S2
SMILES:   s1nc(nc1SCC(O)=O)-c1ccccc1
InChI:   InChI=1/C10H8N2O2S2/c13-8(14)6-15-10-11-9(12-16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=37.9415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.318 g/mol  logS: -5.02599  SlogP: 2.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00398469  Sterimol/B1: 2.37453  Sterimol/B2: 2.37556  Sterimol/B3: 3.53368
  Sterimol/B4: 4.28129  Sterimol/L: 16.2039 
 
 Surface and Volume Properties
  Accessible surface: 448.389  Positive charged surface: 245.21  Negative charged surface: 203.18  Volume: 213.125
  Hydrophobic surface: 264.941  Hydrophilic surface: 183.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02848705
PUBCHEM-ZINC02010400