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IFLAB-ZINC04139344

 MMsINC code: MMs02021618
Type: Ionized
Formula: C19H32N3OS+
SMILES:   s1cccc1C([NH+]1CCN(CC1)C)C(NC(=O)C1CCCCC1)C
InChI:   InChI=1/C19H31N3OS/c1-15(20-19(23)16-7-4-3-5-8-16)18(17-9-6-14-24-17)22-12-10-21(2)11-13-22/h6,9,14-16,18H,3-5,7-8,10-13H2,1-2H3,(H,20,23)/p+1/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.551 g/mol  logS: -3.43964  SlogP: 1.8  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236563  Sterimol/B1: 2.20869  Sterimol/B2: 3.24942  Sterimol/B3: 7.18052
  Sterimol/B4: 9.17219  Sterimol/L: 13.3957 
 
 Surface and Volume Properties
  Accessible surface: 617.208  Positive charged surface: 496.527  Negative charged surface: 120.681  Volume: 364.875
  Hydrophobic surface: 578.434  Hydrophilic surface: 38.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02021617
IFLAB-ZINC04139344