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ENAMINE-ZINC06652392

 MMsINC code: MMs01692933
Type: Ionized
Formula: C19H24N3OS+
SMILES:   S(CCC([NH2+]Cc1ccc(OC)cc1)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C19H23N3OS/c1-23-15-9-7-14(8-10-15)13-20-18(11-12-24-2)19-21-16-5-3-4-6-17(16)22-19/h3-10,18,20H,11-13H2,1-2H3,(H,21,22)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.487 g/mol  logS: -4.36444  SlogP: 3.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865522  Sterimol/B1: 2.70974  Sterimol/B2: 3.59911  Sterimol/B3: 4.6277
  Sterimol/B4: 11.0009  Sterimol/L: 16.991 
 
 Surface and Volume Properties
  Accessible surface: 657.251  Positive charged surface: 425.989  Negative charged surface: 231.263  Volume: 348.875
  Hydrophobic surface: 559.543  Hydrophilic surface: 97.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01692932
ENAMINE-ZINC06652392