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PUBCHEM-ZINC02992476

 MMsINC code: MMs02976458
Type: Neutral
Formula: C29H25ClN2O6S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2c
cc(OC)cc2OC)C\1=O
InChI:   InChI=1/C29H25ClN2O6S/c1-5-37-28(34)25-16(2)31-29-32(26(25)21-12-10-19(35-3)14-23(21)36-4)27(33)24(39-29)15-20-11-13-22(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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Potential Energy
Epot(MMFF94)=108.862 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: 0.0794946  Sterimol/B1: 2.49323  Sterimol/B2: 5.53001  Sterimol/B3: 6.47107
  Sterimol/B4: 6.92184  Sterimol/L: 21.4103 
 
 Surface and Volume Properties
  Accessible surface: 818.789  Positive charged surface: 495.592  Negative charged surface: 323.197  Volume: 504.375
  Hydrophobic surface: 701.158  Hydrophilic surface: 117.631
 
 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.