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PUBCHEM-ZINC05890068

 MMsINC code: MMs03431243
Type: Neutral
Formula: C13H14Cl2N2O4S
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3O)c(SC)nc2cc1Cl
InChI:   InChI=1/C13H14Cl2N2O4S/c1-22-13-16-7-2-5(14)6(15)3-8(7)17(13)12-11(20)10(19)9(4-18)21-12/h2-3,9-12,18-20H,4H2,1H3/t9-,10-,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.237 g/mol  logS: -4.3549  SlogP: 1.772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112931  Sterimol/B1: 3.04562  Sterimol/B2: 3.09055  Sterimol/B3: 3.97394
  Sterimol/B4: 9.08659  Sterimol/L: 12.8955 
 
 Surface and Volume Properties
  Accessible surface: 523.031  Positive charged surface: 286.903  Negative charged surface: 236.128  Volume: 288.375
  Hydrophobic surface: 350.218  Hydrophilic surface: 172.813
 
 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


MMs03431244
PUBCHEM-ZINC05890068