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ENAMINE-ZINC03423507

 MMsINC code: MMs01433193
Type: Neutral
Formula: C25H21ClN4O5S3
SMILES:   Clc1ccc(N(S(=O)(=O)c2cc(ccc2)C(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)c
c2)CC=C)cc1
InChI:   InChI=1/C25H21ClN4O5S3/c1-2-15-30(21-10-6-19(26)7-11-21)38(34,35)23-5-3-4-18(17-23)24(31)28-20-8-12-22(13-9-20)37(32,33)29-25-27-14-16-36-25/h2-14,16-17H,1,15H2,(H,27,29)(H,28,31)

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Potential Energy
Epot(MMFF94)=114.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 589.117 g/mol  logS: -7.45602  SlogP: 5.2309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063747  Sterimol/B1: 2.20195  Sterimol/B2: 4.34752  Sterimol/B3: 5.10127
  Sterimol/B4: 8.09805  Sterimol/L: 21.6546 
 
 Surface and Volume Properties
  Accessible surface: 796.256  Positive charged surface: 364.164  Negative charged surface: 432.092  Volume: 486.625
  Hydrophobic surface: 558.819  Hydrophilic surface: 237.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.