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PUBCHEM-ZINC04099756

 MMsINC code: MMs03091492
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-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2156 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: 0.156903  Sterimol/B1: 2.18509  Sterimol/B2: 3.57973  Sterimol/B3: 4.51996
  Sterimol/B4: 6.16466  Sterimol/L: 14.3562 
 
 Surface and Volume Properties
  Accessible surface: 495.309  Positive charged surface: 267.08  Negative charged surface: 228.229  Volume: 284.5
  Hydrophobic surface: 421.708  Hydrophilic surface: 73.601
 
 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:


MMs03091491
PUBCHEM-ZINC04099756