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IBS-ZINC02371070

 MMsINC code: MMs01845870
Type: Ionized
Formula: C25H22N3O4S2-
SMILES:   S1\C(=C/c2cn(nc2-c2cc(OCC)ccc2)-c2ccccc2)\C(=O)N(CCCC(=O)[O-
])C1=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)/p-1/b21-15-

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Potential Energy
Epot(MMFF94)=66.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.6 g/mol  logS: -7.50461  SlogP: 3.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377889  Sterimol/B1: 2.53958  Sterimol/B2: 2.55054  Sterimol/B3: 4.91448
  Sterimol/B4: 13.838  Sterimol/L: 19.4035 
 
 Surface and Volume Properties
  Accessible surface: 813.957  Positive charged surface: 407.221  Negative charged surface: 406.736  Volume: 450.5
  Hydrophobic surface: 525.826  Hydrophilic surface: 288.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01845869
IBS-ZINC02371070