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IFLAB-ZINC05146775

 MMsINC code: MMs02072663
Type: Neutral
Formula: C18H22N4O2S
SMILES:   S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)NCCN(C)C
InChI:   InChI=1/C18H22N4O2S/c1-21(2)9-8-19-17(23)10-14-12-25-18-20-16(11-22(14)18)13-4-6-15(24-3)7-5-13/h4-7,11-12H,8-10H2,1-3H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -3.79544  SlogP: 2.5307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371488  Sterimol/B1: 2.22882  Sterimol/B2: 3.10299  Sterimol/B3: 4.43709
  Sterimol/B4: 9.82663  Sterimol/L: 17.8822 
 
 Surface and Volume Properties
  Accessible surface: 650.52  Positive charged surface: 457.731  Negative charged surface: 192.789  Volume: 346.625
  Hydrophobic surface: 559.315  Hydrophilic surface: 91.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02072664
IFLAB-ZINC05146775