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ACROSORGANICS-ZINC01676007

 MMsINC code: MMs00010642
Type: Neutral
Formula: C4H4N2OS
SMILES:   S=C1NC(=O)NC=C1
InChI:   InChI=1/C4H4N2OS/c7-4-5-2-1-3(8)6-4/h1-2H,(H2,5,6,7,8)

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Potential Energy
Epot(MMFF94)=-12.3977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.155 g/mol  logS: -1.66633  SlogP: 0.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.44807e-07  Sterimol/B1: 2.33286  Sterimol/B2: 2.33314  Sterimol/B3: 2.6346
  Sterimol/B4: 4.89461  Sterimol/L: 8.99202 
 
 Surface and Volume Properties
  Accessible surface: 267.442  Positive charged surface: 114.641  Negative charged surface: 152.801  Volume: 106
  Hydrophobic surface: 81.4119  Hydrophilic surface: 186.0301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.