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PUBCHEM-ZINC02919666

 MMsINC code: MMs02959622
Type: Neutral
Formula: C27H20ClN3O6S
SMILES:   Clc1ccc(cc1)C1N2C(S\C(=C\c3oc(cc3)-c3cc([N+](=O)[O-])ccc3)\C
2=O)=NC(C)=C1C(OCC)=O
InChI:   InChI=1/C27H20ClN3O6S/c1-3-36-26(33)23-15(2)29-27-30(24(23)16-7-9-18(28)10-8-16)25(32)22(38-27)14-20-11-12-21(37-20)17-5-4-6-19(13-17)31(34)35/h4-14,24H,3H2,1-2H3/b22-14-/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=111.871 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: 0.0433086  Sterimol/B1: 2.41944  Sterimol/B2: 5.97411  Sterimol/B3: 5.97724
  Sterimol/B4: 6.15794  Sterimol/L: 21.1263 
 
 Surface and Volume Properties
  Accessible surface: 795.765  Positive charged surface: 377.981  Negative charged surface: 417.784  Volume: 474.75
  Hydrophobic surface: 598.091  Hydrophilic surface: 197.674
 
 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.