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NCID-ZINC01744241

 MMsINC code: MMs02360207
Type: Neutral
Formula: C8H12N2O2S
SMILES:   S=C1NC(=O)C(CC(O)C)=C(N1)C
InChI:   InChI=1/C8H12N2O2S/c1-4(11)3-6-5(2)9-8(13)10-7(6)12/h4,11H,3H2,1-2H3,(H2,9,10,12,13)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.92202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.97035  SlogP: 0.0356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106132  Sterimol/B1: 2.06653  Sterimol/B2: 2.96677  Sterimol/B3: 3.09533
  Sterimol/B4: 6.43191  Sterimol/L: 12.4905 
 
 Surface and Volume Properties
  Accessible surface: 386.136  Positive charged surface: 218.054  Negative charged surface: 168.082  Volume: 180.375
  Hydrophobic surface: 160.9  Hydrophilic surface: 225.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.