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IBS-ZINC02290440

 MMsINC code: MMs01824867
Type: Neutral
Formula: C25H29N5O4S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c
(OCC)cc1
InChI:   InChI=1/C25H29N5O4S/c1-7-34-19-13-12-16(35(32,33)29-18-11-9-8-10-15(18)2)14-17(19)23-26-20-21(24(31)27-23)30(6)28-22(20)25(3,4)5/h8-14,29H,7H2,1-6H3,(H,26,27,31)

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Potential Energy
Epot(MMFF94)=94.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.604 g/mol  logS: -5.56092  SlogP: 4.40642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122903  Sterimol/B1: 2.53841  Sterimol/B2: 4.4316  Sterimol/B3: 5.05551
  Sterimol/B4: 10.3499  Sterimol/L: 16.0957 
 
 Surface and Volume Properties
  Accessible surface: 716.244  Positive charged surface: 452.936  Negative charged surface: 263.309  Volume: 457.125
  Hydrophobic surface: 513.951  Hydrophilic surface: 202.293
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.