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PUBCHEM-ZINC03727145

 MMsINC code: MMs03059050
Type: Neutral
Formula: C17H22N2S2
SMILES:   s1cc(cc1C(N1CCNCC1)c1ccc(SC)cc1)C
InChI:   InChI=1/C17H22N2S2/c1-13-11-16(21-12-13)17(19-9-7-18-8-10-19)14-3-5-15(20-2)6-4-14/h3-6,11-12,17-18H,7-10H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.509 g/mol  logS: -3.92855  SlogP: 3.86852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171304  Sterimol/B1: 2.24572  Sterimol/B2: 4.02839  Sterimol/B3: 4.13238
  Sterimol/B4: 10.1864  Sterimol/L: 14.5477 
 
 Surface and Volume Properties
  Accessible surface: 565.371  Positive charged surface: 366.285  Negative charged surface: 199.087  Volume: 314.625
  Hydrophobic surface: 491.001  Hydrophilic surface: 74.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03059051
PUBCHEM-ZINC03727145