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IBS-ZINC02290846

 MMsINC code: MMs01824978
Type: Neutral
Formula: C25H29N5O4S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C)C)C)c
(OCC)cc1
InChI:   InChI=1/C25H29N5O4S/c1-6-34-19-13-12-17(35(32,33)26-15-16-10-8-7-9-11-16)14-18(19)23-27-20-21(24(31)28-23)30(5)29-22(20)25(2,3)4/h7-14,26H,6,15H2,1-5H3,(H,27,28,31)

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Potential Energy
Epot(MMFF94)=69.0948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.604 g/mol  logS: -5.34449  SlogP: 4.0421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976892  Sterimol/B1: 2.51808  Sterimol/B2: 4.4961  Sterimol/B3: 5.53648
  Sterimol/B4: 10.3781  Sterimol/L: 18.9601 
 
 Surface and Volume Properties
  Accessible surface: 753.938  Positive charged surface: 469.706  Negative charged surface: 284.232  Volume: 458.375
  Hydrophobic surface: 531.422  Hydrophilic surface: 222.516
 
 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.