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PUBCHEM-ZINC02915939

 MMsINC code: MMs02958848
Type: Neutral
Formula: C27H19Cl3N2O4S
SMILES:   Clc1cc(Cl)ccc1-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c
2ccccc2Cl)C\1=O
InChI:   InChI=1/C27H19Cl3N2O4S/c1-3-35-26(34)23-14(2)31-27-32(24(23)18-6-4-5-7-19(18)29)25(33)22(37-27)13-16-9-11-21(36-16)17-10-8-15(28)12-20(17)30/h4-13,24H,3H2,1-2H3/b22-13-/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=82.0947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.884 g/mol  logS: -10.6695  SlogP: 7.8666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564183  Sterimol/B1: 3.13282  Sterimol/B2: 4.32547  Sterimol/B3: 5.38911
  Sterimol/B4: 6.80382  Sterimol/L: 20.8555 
 
 Surface and Volume Properties
  Accessible surface: 799.185  Positive charged surface: 366.137  Negative charged surface: 433.048  Volume: 482.125
  Hydrophobic surface: 678.315  Hydrophilic surface: 120.87
 
 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.