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ENAMINE-ZINC06318285

 MMsINC code: MMs01661544
Type: Neutral
Formula: C16H28N4O2S2
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=S)NCCCN(CC)CC)ccc1
InChI:   InChI=1/C16H28N4O2S2/c1-5-20(6-2)12-8-11-17-16(23)18-14-9-7-10-15(13-14)24(21,22)19(3)4/h7,9-10,13H,5-6,8,11-12H2,1-4H3,(H2,17,18,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.558 g/mol  logS: -3.31247  SlogP: 1.9552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247842  Sterimol/B1: 2.47315  Sterimol/B2: 3.46135  Sterimol/B3: 4.80093
  Sterimol/B4: 6.46407  Sterimol/L: 20.054 
 
 Surface and Volume Properties
  Accessible surface: 676.824  Positive charged surface: 474.797  Negative charged surface: 202.027  Volume: 360.75
  Hydrophobic surface: 481.253  Hydrophilic surface: 195.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01661545
ENAMINE-ZINC06318285