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IBS-ZINC02195276

 MMsINC code: MMs01798648
Type: Neutral
Formula: C26H25N3O4S2
SMILES:   S1\C(=C\c2cn(nc2-c2ccc(OCC(C)C)cc2)-c2ccccc2)\C(=O)N(CCC(O)=
O)C1=S
InChI:   InChI=1/C26H25N3O4S2/c1-17(2)16-33-21-10-8-18(9-11-21)24-19(15-29(27-24)20-6-4-3-5-7-20)14-22-25(32)28(26(34)35-22)13-12-23(30)31/h3-11,14-15,17H,12-13,16H2,1-2H3,(H,30,31)/b22-14+

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Potential Energy
Epot(MMFF94)=94.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.635 g/mol  logS: -7.44593  SlogP: 5.25  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314617  Sterimol/B1: 2.72248  Sterimol/B2: 5.1886  Sterimol/B3: 7.40065
  Sterimol/B4: 8.45605  Sterimol/L: 20.7847 
 
 Surface and Volume Properties
  Accessible surface: 814.136  Positive charged surface: 426.505  Negative charged surface: 387.632  Volume: 468.125
  Hydrophobic surface: 520.456  Hydrophilic surface: 293.68
 
 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


MMs01798649
IBS-ZINC02195276