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PUBCHEM-ZINC05890071

 MMsINC code: MMs03431246
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+/m0/s1

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Potential Energy
Epot(MMFF94)=100.253 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: 0.0799279  Sterimol/B1: 3.21798  Sterimol/B2: 3.54324  Sterimol/B3: 3.59905
  Sterimol/B4: 9.42854  Sterimol/L: 12.4862 
 
 Surface and Volume Properties
  Accessible surface: 522.755  Positive charged surface: 276.052  Negative charged surface: 246.703  Volume: 287.75
  Hydrophobic surface: 342.339  Hydrophilic surface: 180.416
 
 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


MMs03431247
PUBCHEM-ZINC05890071