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AURORAFEINCHEMIE-ZINC00028233

 MMsINC code: MMs00445528
Type: Neutral
Formula: C7H8N2O2S
SMILES:   s1ccnc1NC(=O)\C=C(/O)\C
InChI:   InChI=1/C7H8N2O2S/c1-5(10)4-6(11)9-7-8-2-3-12-7/h2-4,10H,1H3,(H,8,9,11)/b5-4-

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Potential Energy
Epot(MMFF94)=18.3924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.219 g/mol  logS: -1.2456  SlogP: 1.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820876  Sterimol/B1: 2.08402  Sterimol/B2: 2.48603  Sterimol/B3: 2.97041
  Sterimol/B4: 3.63246  Sterimol/L: 12.8609 
 
 Surface and Volume Properties
  Accessible surface: 365.473  Positive charged surface: 208.062  Negative charged surface: 157.411  Volume: 159.625
  Hydrophobic surface: 257.404  Hydrophilic surface: 108.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00445530
AURORAFEINCHEMIE-ZINC00028233


MMs00445531
AURORAFEINCHEMIE-ZINC00028233


MMs00445529
AURORAFEINCHEMIE-ZINC00028233


MMs00445532
AURORAFEINCHEMIE-ZINC00028233