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PUBCHEM-ZINC02918980

 MMsINC code: MMs02959474
Type: Neutral
Formula: C27H20Cl2N2O4S
SMILES:   Clc1ccccc1C1N2C(S\C(=C\c3oc(cc3)-c3ccc(Cl)cc3)\C2=O)=NC(C)=C
1C(OCC)=O
InChI:   InChI=1/C27H20Cl2N2O4S/c1-3-34-26(33)23-15(2)30-27-31(24(23)19-6-4-5-7-20(19)29)25(32)22(36-27)14-18-12-13-21(35-18)16-8-10-17(28)11-9-16/h4-14,24H,3H2,1-2H3/b22-14-/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=79.0626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.439 g/mol  logS: -9.93521  SlogP: 7.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460027  Sterimol/B1: 3.37185  Sterimol/B2: 4.40404  Sterimol/B3: 5.20792
  Sterimol/B4: 6.85896  Sterimol/L: 20.8694 
 
 Surface and Volume Properties
  Accessible surface: 777.114  Positive charged surface: 371.364  Negative charged surface: 405.75  Volume: 467.75
  Hydrophobic surface: 658.483  Hydrophilic surface: 118.631
 
 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.