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MDPI-ZINC00209560

 MMsINC code: MMs02175564
Type: Neutral
Formula: C12H12O2S
SMILES:   s1c(ccc1\C=C\1/OC(=O)C=C/1)CCC
InChI:   InChI=1/C12H12O2S/c1-2-3-10-5-6-11(15-10)8-9-4-7-12(13)14-9/h4-8H,2-3H2,1H3/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.292 g/mol  logS: -4.1499  SlogP: 3.15447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301961  Sterimol/B1: 2.42744  Sterimol/B2: 3.17209  Sterimol/B3: 3.77682
  Sterimol/B4: 5.8847  Sterimol/L: 14.2671 
 
 Surface and Volume Properties
  Accessible surface: 439.959  Positive charged surface: 246.305  Negative charged surface: 193.654  Volume: 209.5
  Hydrophobic surface: 354.482  Hydrophilic surface: 85.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.