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NIH-ZINC04111460

 MMsINC code: MMs02532356
Type: Ionized
Formula: C17H23N2O2S2+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)Cc1sccc1)C
InChI:   InChI=1/C17H22N2O2S2/c1-13(18-16(20)12-14-4-2-10-22-14)17(15-5-3-11-23-15)19-6-8-21-9-7-19/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,18,20)/p+1/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.515 g/mol  logS: -3.46591  SlogP: 1.60867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132718  Sterimol/B1: 1.99031  Sterimol/B2: 4.24017  Sterimol/B3: 6.08203
  Sterimol/B4: 7.15096  Sterimol/L: 15.2029 
 
 Surface and Volume Properties
  Accessible surface: 587.979  Positive charged surface: 362.648  Negative charged surface: 225.331  Volume: 339.5
  Hydrophobic surface: 521.82  Hydrophilic surface: 66.159
 
 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:


MMs02532355
NIH-ZINC04111460