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ENAMINE-ZINC02620758

 MMsINC code: MMs01255192
Type: Neutral
Formula: C19H22N4O2S
SMILES:   s1cc(c2c1ncnc2N1CCN(CC1)CCO)-c1ccc(OC)cc1
InChI:   InChI=1/C19H22N4O2S/c1-25-15-4-2-14(3-5-15)16-12-26-19-17(16)18(20-13-21-19)23-8-6-22(7-9-23)10-11-24/h2-5,12-13,24H,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -5.11229  SlogP: 2.4812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145688  Sterimol/B1: 2.1381  Sterimol/B2: 2.77408  Sterimol/B3: 4.69532
  Sterimol/B4: 9.46643  Sterimol/L: 14.5944 
 
 Surface and Volume Properties
  Accessible surface: 562.942  Positive charged surface: 405.349  Negative charged surface: 155.333  Volume: 346
  Hydrophobic surface: 426.832  Hydrophilic surface: 136.11
 
 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


MMs01255193
ENAMINE-ZINC02620758