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IBS-ZINC02290370

 MMsINC code: MMs01824850
Type: Neutral
Formula: C25H29N5O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C
)c(OCC)cc1
InChI:   InChI=1/C25H29N5O4S/c1-7-34-19-12-11-17(35(32,33)29-16-10-8-9-15(2)13-16)14-18(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)=88.1868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.604 g/mol  logS: -5.87437  SlogP: 4.40642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1593  Sterimol/B1: 2.49235  Sterimol/B2: 4.68245  Sterimol/B3: 5.49937
  Sterimol/B4: 10.3437  Sterimol/L: 15.4738 
 
 Surface and Volume Properties
  Accessible surface: 730.754  Positive charged surface: 473.064  Negative charged surface: 257.69  Volume: 460.125
  Hydrophobic surface: 521.734  Hydrophilic surface: 209.02
 
 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.