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MAYBRIDGE-ZINC00142620

 MMsINC code: MMs02139876
Type: Neutral
Formula: C8H10N2OS
SMILES:   s1ccnc1C(=O)\C=C\N(C)C
InChI:   InChI=1/C8H10N2OS/c1-10(2)5-3-7(11)8-9-4-6-12-8/h3-6H,1-2H3/b5-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.247 g/mol  logS: -0.5617  SlogP: 1.4011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0141739  Sterimol/B1: 1.97644  Sterimol/B2: 2.37505  Sterimol/B3: 2.51394
  Sterimol/B4: 5.49399  Sterimol/L: 13.0326 
 
 Surface and Volume Properties
  Accessible surface: 387.947  Positive charged surface: 253.653  Negative charged surface: 134.295  Volume: 174
  Hydrophobic surface: 324.135  Hydrophilic surface: 63.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.