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PUBCHEM-ZINC02988694

 MMsINC code: MMs02975624
Type: Neutral
Formula: C21H11ClN2O6S2
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\SC(=S)N(C\1=O)c1cc([N+](=
O)[O-])ccc1
InChI:   InChI=1/C21H11ClN2O6S2/c22-16-6-4-11(8-15(16)20(26)27)17-7-5-14(30-17)10-18-19(25)23(21(31)32-18)12-2-1-3-13(9-12)24(28)29/h1-10H,(H,26,27)/b18-10-

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Potential Energy
Epot(MMFF94)=130.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.912 g/mol  logS: -9.70248  SlogP: 5.6122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404761  Sterimol/B1: 2.44591  Sterimol/B2: 5.44335  Sterimol/B3: 6.48322
  Sterimol/B4: 6.61757  Sterimol/L: 20.0227 
 
 Surface and Volume Properties
  Accessible surface: 695.46  Positive charged surface: 263.867  Negative charged surface: 431.593  Volume: 390.5
  Hydrophobic surface: 399.204  Hydrophilic surface: 296.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02975625
PUBCHEM-ZINC02988694