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PUBCHEM-ZINC05559809

 MMsINC code: MMs03306998
Type: Ionized
Formula: C15H20NOS2+
SMILES:   s1cccc1C1[NH2+]C(C(C)C(O)C1C)c1sccc1
InChI:   InChI=1/C15H19NOS2/c1-9-13(11-5-3-7-18-11)16-14(10(2)15(9)17)12-6-4-8-19-12/h3-10,13-17H,1-2H3/p+1/t9-,10-,13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.463 g/mol  logS: -3.23561  SlogP: 2.9931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152566  Sterimol/B1: 2.07418  Sterimol/B2: 3.84971  Sterimol/B3: 5.03423
  Sterimol/B4: 5.93062  Sterimol/L: 13.966 
 
 Surface and Volume Properties
  Accessible surface: 503.176  Positive charged surface: 275.022  Negative charged surface: 228.153  Volume: 284.25
  Hydrophobic surface: 423.538  Hydrophilic surface: 79.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03306997
PUBCHEM-ZINC05559809