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PUBCHEM-ZINC02992438

 MMsINC code: MMs02976447
Type: Neutral
Formula: C27H19Cl2N3O6S
SMILES:   Clc1cc([N+](=O)[O-])ccc1-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)
=C(N=2)C)c2ccc(Cl)cc2)C\1=O
InChI:   InChI=1/C27H19Cl2N3O6S/c1-3-37-26(34)23-14(2)30-27-31(24(23)15-4-6-16(28)7-5-15)25(33)22(39-27)13-18-9-11-21(38-18)19-10-8-17(32(35)36)12-20(19)29/h4-13,24H,3H2,1-2H3/b22-13-/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=115.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.436 g/mol  logS: -10.7254  SlogP: 7.1214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052132  Sterimol/B1: 2.52168  Sterimol/B2: 5.58939  Sterimol/B3: 6.14316
  Sterimol/B4: 6.36347  Sterimol/L: 21.9666 
 
 Surface and Volume Properties
  Accessible surface: 824.164  Positive charged surface: 372.306  Negative charged surface: 451.858  Volume: 486.5
  Hydrophobic surface: 620.426  Hydrophilic surface: 203.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.