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ENAMINE-ZINC00544618

 MMsINC code: MMs01232851
Type: Neutral
Formula: C8H8N2O2S
SMILES:   S=C(N)/C(=C/c1occc1)/C(=O)N
InChI:   InChI=1/C8H8N2O2S/c9-7(11)6(8(10)13)4-5-2-1-3-12-5/h1-4H,(H2,9,11)(H2,10,13)/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.23 g/mol  logS: -3.23593  SlogP: 0.4344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0553029  Sterimol/B1: 2.97373  Sterimol/B2: 3.16697  Sterimol/B3: 3.28021
  Sterimol/B4: 5.24353  Sterimol/L: 11.9201 
 
 Surface and Volume Properties
  Accessible surface: 378.156  Positive charged surface: 183.012  Negative charged surface: 195.144  Volume: 172.75
  Hydrophobic surface: 167.241  Hydrophilic surface: 210.915
 
 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.