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IBS-ZINC02371070

 MMsINC code: MMs01845869
Type: Neutral
Formula: C25H23N3O4S2
SMILES:   S1\C(=C/c2cn(nc2-c2cc(OCC)ccc2)-c2ccccc2)\C(=O)N(CCCC(O)=O)C
1=S
InChI:   InChI=1/C25H23N3O4S2/c1-2-32-20-11-6-8-17(14-20)23-18(16-28(26-23)19-9-4-3-5-10-19)15-21-24(31)27(25(33)34-21)13-7-12-22(29)30/h3-6,8-11,14-16H,2,7,12-13H2,1H3,(H,29,30)/b21-15-

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Potential Energy
Epot(MMFF94)=100.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.608 g/mol  logS: -7.24416  SlogP: 5.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326675  Sterimol/B1: 2.50268  Sterimol/B2: 2.86995  Sterimol/B3: 4.4785
  Sterimol/B4: 13.2239  Sterimol/L: 20.492 
 
 Surface and Volume Properties
  Accessible surface: 810.603  Positive charged surface: 422.527  Negative charged surface: 388.077  Volume: 449.5
  Hydrophobic surface: 526.757  Hydrophilic surface: 283.846
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01845870
IBS-ZINC02371070