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PUBCHEM-ZINC01174901

 MMsINC code: MMs02783426
Type: Neutral
Formula: C14H13NO3S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CCC)C1=S
InChI:   InChI=1/C14H13NO3S2/c1-2-5-15-13(16)12(20-14(15)19)7-9-3-4-10-11(6-9)18-8-17-10/h3-4,6-7H,2,5,8H2,1H3/b12-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -4.72203  SlogP: 3.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234204  Sterimol/B1: 2.61977  Sterimol/B2: 3.23985  Sterimol/B3: 4.44702
  Sterimol/B4: 5.43558  Sterimol/L: 16.0777 
 
 Surface and Volume Properties
  Accessible surface: 515.378  Positive charged surface: 282.16  Negative charged surface: 233.218  Volume: 267.875
  Hydrophobic surface: 306.713  Hydrophilic surface: 208.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.