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ASINEX-ZINC00290134

 MMsINC code: MMs00110314
Type: Neutral
Formula: C6H8N2O3S
SMILES:   S=C1NC(CCC(O)=O)C(=O)N1
InChI:   InChI=1/C6H8N2O3S/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-6.15229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.207 g/mol  logS: -1.45497  SlogP: -0.7759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932102  Sterimol/B1: 3.04448  Sterimol/B2: 3.31779  Sterimol/B3: 3.52507
  Sterimol/B4: 5.1753  Sterimol/L: 11.8987 
 
 Surface and Volume Properties
  Accessible surface: 360.963  Positive charged surface: 186.095  Negative charged surface: 174.867  Volume: 153.5
  Hydrophobic surface: 78.0807  Hydrophilic surface: 282.8823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00110315
ASINEX-ZINC00290134