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NCID-ZINC01653098

 MMsINC code: MMs02292193
Type: Neutral
Formula: C14H21N2O4PS4
SMILES:   S(P(SC(=S)OCN(C)C)(Oc1ccccc1)=O)C(=S)OCN(C)C
InChI:   InChI=1/C14H21N2O4PS4/c1-15(2)10-18-13(22)24-21(17,20-12-8-6-5-7-9-12)25-14(23)19-11-16(3)4/h5-9H,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.57 g/mol  logS: -5.9081  SlogP: 3.2109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519142  Sterimol/B1: 2.6731  Sterimol/B2: 2.87864  Sterimol/B3: 4.65153
  Sterimol/B4: 9.74512  Sterimol/L: 17.4658 
 
 Surface and Volume Properties
  Accessible surface: 662.52  Positive charged surface: 428.647  Negative charged surface: 233.873  Volume: 378.125
  Hydrophobic surface: 478.129  Hydrophilic surface: 184.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.