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NCID-ZINC01604476

 MMsINC code: MMs02256955
Type: Neutral
Formula: C17H18N2OS
SMILES:   S1c2c(Nc3c1cccc3)cc(cc2)C(=O)CCN(C)C
InChI:   InChI=1/C17H18N2OS/c1-19(2)10-9-15(20)12-7-8-17-14(11-12)18-13-5-3-4-6-16(13)21-17/h3-8,11,18H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -3.69397  SlogP: 4.0292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178696  Sterimol/B1: 2.34812  Sterimol/B2: 3.16165  Sterimol/B3: 3.73873
  Sterimol/B4: 5.45639  Sterimol/L: 18.4116 
 
 Surface and Volume Properties
  Accessible surface: 552.414  Positive charged surface: 368.822  Negative charged surface: 183.592  Volume: 290.625
  Hydrophobic surface: 463.357  Hydrophilic surface: 89.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02256956
NCID-ZINC01604476