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COMGENEX-ZINC06801251

 MMsINC code: MMs01210586
Type: Neutral
Formula: C18H22N4OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCN)CC)-c1ccc(cc1)C
InChI:   InChI=1/C18H22N4OS/c1-3-15-14-11-16(17(23)20-10-4-9-19)24-18(14)22(21-15)13-7-5-12(2)6-8-13/h5-8,11H,3-4,9-10,19H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -4.98498  SlogP: 3.03639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278173  Sterimol/B1: 2.02607  Sterimol/B2: 2.56301  Sterimol/B3: 3.90537
  Sterimol/B4: 11.4618  Sterimol/L: 17.4185 
 
 Surface and Volume Properties
  Accessible surface: 645.212  Positive charged surface: 414.091  Negative charged surface: 226.278  Volume: 337.125
  Hydrophobic surface: 498.879  Hydrophilic surface: 146.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01210587
COMGENEX-ZINC06801251