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ENAMINE-ZINC01530748

 MMsINC code: MMs01242645
Type: Neutral
Formula: C21H25N3O2S
SMILES:   S1c2c(cccc2)C(=Nc2c1cccc2)N1CCN(CC1)CCOCCO
InChI:   InChI=1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.53024  SlogP: 2.856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871543  Sterimol/B1: 2.77612  Sterimol/B2: 2.96378  Sterimol/B3: 5.17212
  Sterimol/B4: 8.15163  Sterimol/L: 18.0428 
 
 Surface and Volume Properties
  Accessible surface: 664.814  Positive charged surface: 474.195  Negative charged surface: 190.619  Volume: 369.125
  Hydrophobic surface: 561.964  Hydrophilic surface: 102.85
 
 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


MMs01242646
ENAMINE-ZINC01530748