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PUBCHEM-ZINC05890068

 MMsINC code: MMs03431244
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+/m1/s1

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Potential Energy
Epot(MMFF94)=57.6652 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: 0.142282  Sterimol/B1: 2.57023  Sterimol/B2: 3.53102  Sterimol/B3: 4.73405
  Sterimol/B4: 10.1794  Sterimol/L: 12.2671 
 
 Surface and Volume Properties
  Accessible surface: 534.927  Positive charged surface: 242.272  Negative charged surface: 292.654  Volume: 289.375
  Hydrophobic surface: 370.427  Hydrophilic surface: 164.5
 
 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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MMs03431243
PUBCHEM-ZINC05890068