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CHEMDIV-ZINC06798749

 MMsINC code: MMs01027107
Type: Neutral
Formula: C20H23N3OS
SMILES:   S(c1c2c([nH]c1C(=O)NCCN(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C20H23N3OS/c1-14-8-10-15(11-9-14)25-19-16-6-4-5-7-17(16)22-18(19)20(24)21-12-13-23(2)3/h4-11,22H,12-13H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -5.1909  SlogP: 3.91892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862541  Sterimol/B1: 2.39642  Sterimol/B2: 2.45908  Sterimol/B3: 5.99057
  Sterimol/B4: 11.1064  Sterimol/L: 15.83 
 
 Surface and Volume Properties
  Accessible surface: 647.038  Positive charged surface: 430.574  Negative charged surface: 213.604  Volume: 352
  Hydrophobic surface: 592.054  Hydrophilic surface: 54.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01027108
CHEMDIV-ZINC06798749