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PUBCHEM-ZINC02912441

 MMsINC code: MMs02958256
Type: Neutral
Formula: C27H20ClN3O6S
SMILES:   Clc1ccc([N+](=O)[O-])cc1-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)
=C(N=2)C)c2ccccc2)C\1=O
InChI:   InChI=1/C27H20ClN3O6S/c1-3-36-26(33)23-15(2)29-27-30(24(23)16-7-5-4-6-8-16)25(32)22(38-27)14-18-10-12-21(37-18)19-13-17(31(34)35)9-11-20(19)28/h4-14,24H,3H2,1-2H3/b22-14-/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.991 g/mol  logS: -9.99115  SlogP: 6.468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062541  Sterimol/B1: 3.64089  Sterimol/B2: 5.84771  Sterimol/B3: 5.91469
  Sterimol/B4: 5.92192  Sterimol/L: 20.6886 
 
 Surface and Volume Properties
  Accessible surface: 791.708  Positive charged surface: 393.457  Negative charged surface: 398.251  Volume: 472
  Hydrophobic surface: 591.141  Hydrophilic surface: 200.567
 
 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.