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CHEMBRIDGE-ZINC04819324

 MMsINC code: MMs00791348
Type: Neutral
Formula: C15H23N3OS
SMILES:   S=C(Nc1cc(ccc1C)C)N1CCN(CC1)CCO
InChI:   InChI=1/C15H23N3OS/c1-12-3-4-13(2)14(11-12)16-15(20)18-7-5-17(6-8-18)9-10-19/h3-4,11,19H,5-10H2,1-2H3,(H,16,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.435 g/mol  logS: -3.25436  SlogP: 1.61014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508983  Sterimol/B1: 2.45028  Sterimol/B2: 3.0399  Sterimol/B3: 3.8131
  Sterimol/B4: 6.85669  Sterimol/L: 16.0935 
 
 Surface and Volume Properties
  Accessible surface: 544.328  Positive charged surface: 390.995  Negative charged surface: 153.333  Volume: 295.625
  Hydrophobic surface: 441.129  Hydrophilic surface: 103.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00791349
CHEMBRIDGE-ZINC04819324