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ENAMINE-ZINC02920968

 MMsINC code: MMs01288510
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
2ccc(Cl)cc2)C\1=O
InChI:   InChI=1/C27H19Cl3N2O4S/c1-3-35-26(34)23-14(2)31-27-32(24(23)15-4-6-16(28)7-5-15)25(33)22(37-27)13-18-9-11-21(36-18)19-10-8-17(29)12-20(19)30/h4-13,24H,3H2,1-2H3/b22-13-/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=88.2294 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: 0.0567994  Sterimol/B1: 2.52224  Sterimol/B2: 5.91766  Sterimol/B3: 6.10842
  Sterimol/B4: 6.28971  Sterimol/L: 21.3289 
 
 Surface and Volume Properties
  Accessible surface: 812.603  Positive charged surface: 369.497  Negative charged surface: 443.106  Volume: 482.25
  Hydrophobic surface: 693.64  Hydrophilic surface: 118.963
 
 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.