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PUBCHEM-ZINC06227672

 MMsINC code: MMs03622728
Type: Neutral
Formula: C29H25ClN2O6S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2c
c(OC)ccc2OC)C/1=O
InChI:   InChI=1/C29H25ClN2O6S/c1-5-37-28(34)25-16(2)31-29-32(26(25)21-14-19(35-3)10-13-23(21)36-4)27(33)24(39-29)15-20-11-12-22(38-20)17-6-8-18(30)9-7-17/h6-15,26H,5H2,1-4H3/b24-15+/t26-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.046 g/mol  logS: -9.30168  SlogP: 6.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240371  Sterimol/B1: 2.36095  Sterimol/B2: 3.42618  Sterimol/B3: 6.16985
  Sterimol/B4: 10.7251  Sterimol/L: 15.9976 
 
 Surface and Volume Properties
  Accessible surface: 805.563  Positive charged surface: 482.323  Negative charged surface: 323.24  Volume: 503.375
  Hydrophobic surface: 689.169  Hydrophilic surface: 116.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.