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NCID-ZINC05732675

 MMsINC code: MMs02491655
Type: Neutral
Formula: C26H27N5O4S
SMILES:   S(=O)(=O)(N)c1ccc(Nc2c3c(nc4c2cccc4)c(ccc3)C(=O)N2CCN(CC2)CC
O)cc1
InChI:   InChI=1/C26H27N5O4S/c27-36(34,35)19-10-8-18(9-11-19)28-24-20-4-1-2-7-23(20)29-25-21(24)5-3-6-22(25)26(33)31-14-12-30(13-15-31)16-17-32/h1-11,32H,12-17H2,(H,28,29)(H2,27,34,35)

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Potential Energy
Epot(MMFF94)=148.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.599 g/mol  logS: -5.55136  SlogP: 2.5291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152544  Sterimol/B1: 2.59793  Sterimol/B2: 2.62106  Sterimol/B3: 7.48758
  Sterimol/B4: 11.2422  Sterimol/L: 17.3306 
 
 Surface and Volume Properties
  Accessible surface: 780.196  Positive charged surface: 503.203  Negative charged surface: 271.05  Volume: 456.875
  Hydrophobic surface: 538.281  Hydrophilic surface: 241.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02491656
NCID-ZINC05732675