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NCID-ZINC01685282

 MMsINC code: MMs02318488
Type: Neutral
Formula: C18H20N2OS
SMILES:   S1c2c(cccc2)C(NCN2CCOCC2)c2c1cccc2
InChI:   InChI=1/C18H20N2OS/c1-3-7-16-14(5-1)18(15-6-2-4-8-17(15)22-16)19-13-20-9-11-21-12-10-20/h1-8,18-19H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.437 g/mol  logS: -3.3922  SlogP: 3.2154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196199  Sterimol/B1: 2.68537  Sterimol/B2: 4.05156  Sterimol/B3: 4.30616
  Sterimol/B4: 7.42925  Sterimol/L: 13.0636 
 
 Surface and Volume Properties
  Accessible surface: 492.897  Positive charged surface: 323.735  Negative charged surface: 169.162  Volume: 300.625
  Hydrophobic surface: 429.289  Hydrophilic surface: 63.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.