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CHEMDIV-ZINC05137286

 MMsINC code: MMs00991206
Type: Neutral
Formula: C21H32N4OS
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCCCN(CCCC)C
InChI:   InChI=1/C21H32N4OS/c1-3-4-12-24(2)13-8-11-22-20(26)17-9-10-18-19(16-17)27-21(23-18)25-14-6-5-7-15-25/h9-10,16H,3-8,11-15H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.58 g/mol  logS: -4.64328  SlogP: 4.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135751  Sterimol/B1: 2.59168  Sterimol/B2: 2.87524  Sterimol/B3: 4.24894
  Sterimol/B4: 5.83156  Sterimol/L: 25.6783 
 
 Surface and Volume Properties
  Accessible surface: 736.858  Positive charged surface: 554.482  Negative charged surface: 182.376  Volume: 398
  Hydrophobic surface: 635.958  Hydrophilic surface: 100.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00991207
CHEMDIV-ZINC05137286