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NCID-ZINC01558720

 MMsINC code: MMs02221648
Type: Neutral
Formula: C14H14N2O4S
SMILES:   S(C#N)c1cc2c(n(cc2)C2OCC(O)C(O)C2O)cc1
InChI:   InChI=1/C14H14N2O4S/c15-7-21-9-1-2-10-8(5-9)3-4-16(10)14-13(19)12(18)11(17)6-20-14/h1-5,11-14,17-19H,6H2/t11-,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.342 g/mol  logS: -2.58811  SlogP: 0.921484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085014  Sterimol/B1: 3.31956  Sterimol/B2: 4.10645  Sterimol/B3: 4.18779
  Sterimol/B4: 6.24421  Sterimol/L: 15.1626 
 
 Surface and Volume Properties
  Accessible surface: 509.216  Positive charged surface: 289.61  Negative charged surface: 213.795  Volume: 268.5
  Hydrophobic surface: 293.1  Hydrophilic surface: 216.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.