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CHEMDIV-ZINC06806353

 MMsINC code: MMs01033685
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCN1CCCCC1C
InChI:   InChI=1/C20H28N4O2S/c1-15-4-2-3-8-23(15)9-7-21-19(25)16-5-6-17-18(14-16)27-20(22-17)24-10-12-26-13-11-24/h5-6,14-15H,2-4,7-13H2,1H3,(H,21,25)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -4.016  SlogP: 2.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229179  Sterimol/B1: 2.25867  Sterimol/B2: 2.42531  Sterimol/B3: 4.62901
  Sterimol/B4: 6.164  Sterimol/L: 21.8333 
 
 Surface and Volume Properties
  Accessible surface: 679.502  Positive charged surface: 505.02  Negative charged surface: 174.482  Volume: 377.375
  Hydrophobic surface: 570.256  Hydrophilic surface: 109.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01033686
CHEMDIV-ZINC06806353