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IBS-ZINC02245249

 MMsINC code: MMs01814073
Type: Neutral
Formula: C21H21N5O2S
SMILES:   s1cccc1CNC(=O)c1c2nc3c(nc2n(CC2OCCC2)c1N)cccc3
InChI:   InChI=1/C21H21N5O2S/c22-19-17(21(27)23-11-14-6-4-10-29-14)18-20(26(19)12-13-5-3-9-28-13)25-16-8-2-1-7-15(16)24-18/h1-2,4,6-8,10,13H,3,5,9,11-12,22H2,(H,23,27)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=90.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.498 g/mol  logS: -4.99427  SlogP: 3.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738551  Sterimol/B1: 2.4503  Sterimol/B2: 3.8934  Sterimol/B3: 4.08856
  Sterimol/B4: 11.0318  Sterimol/L: 17.1886 
 
 Surface and Volume Properties
  Accessible surface: 688.336  Positive charged surface: 422.484  Negative charged surface: 265.852  Volume: 375.5
  Hydrophobic surface: 563.532  Hydrophilic surface: 124.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.