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PUBCHEM-ZINC02059958

 MMsINC code: MMs02867612
Type: Neutral
Formula: C26H18ClN3O6S
SMILES:   Clc1ccccc1C1N2C(S\C(=C\c3oc(cc3)-c3ccccc3[N+](=O)[O-])\C2=O)
=NC(C)=C1C(OC)=O
InChI:   InChI=1/C26H18ClN3O6S/c1-14-22(25(32)35-2)23(16-7-3-5-9-18(16)27)29-24(31)21(37-26(29)28-14)13-15-11-12-20(36-15)17-8-4-6-10-19(17)30(33)34/h3-13,23H,1-2H3/b21-13-/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=138.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.964 g/mol  logS: -9.66394  SlogP: 6.0779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628967  Sterimol/B1: 2.19135  Sterimol/B2: 4.24501  Sterimol/B3: 4.33078
  Sterimol/B4: 9.22353  Sterimol/L: 19.0209 
 
 Surface and Volume Properties
  Accessible surface: 746.577  Positive charged surface: 400.241  Negative charged surface: 346.336  Volume: 450.375
  Hydrophobic surface: 605.284  Hydrophilic surface: 141.293
 
 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.