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ASINEX-ZINC02418281

 MMsINC code: MMs00271017
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1c2c(ncnc2NCCCOC)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C18H22N4O2S/c1-18(2)8-13-11(9-24-18)7-12-14-15(25-17(12)22-13)16(21-10-20-14)19-5-4-6-23-3/h7,10H,4-6,8-9H2,1-3H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -4.66955  SlogP: 3.80557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178395  Sterimol/B1: 2.43646  Sterimol/B2: 2.57688  Sterimol/B3: 3.875
  Sterimol/B4: 6.99473  Sterimol/L: 21.2431 
 
 Surface and Volume Properties
  Accessible surface: 628.827  Positive charged surface: 471.036  Negative charged surface: 152.384  Volume: 337
  Hydrophobic surface: 457.231  Hydrophilic surface: 171.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.