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PUBCHEM-ZINC05890071

 MMsINC code: MMs03431247
Type: Ionized
Formula: C13H13Cl2N2O4S-
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3[O-])c(SC)nc2cc1Cl
InChI:   InChI=1/C13H13Cl2N2O4S/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/h2-3,9-12,18-19H,4H2,1H3/q-1/t9-,10+,11+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.229 g/mol  logS: -4.42642  SlogP: 2.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134888  Sterimol/B1: 2.55541  Sterimol/B2: 3.47385  Sterimol/B3: 3.84263
  Sterimol/B4: 10.4195  Sterimol/L: 12.9105 
 
 Surface and Volume Properties
  Accessible surface: 531.354  Positive charged surface: 232.109  Negative charged surface: 299.245  Volume: 290
  Hydrophobic surface: 366.065  Hydrophilic surface: 165.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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MMs03431246
PUBCHEM-ZINC05890071