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ENAMINE-ZINC05017515

 MMsINC code: MMs01575250
Type: Neutral
Formula: C16H21N5O2S2
SMILES:   s1cccc1-c1nc(SC(C(=O)NC(=O)NC2CCCCC2)C)[nH]n1
InChI:   InChI=1/C16H21N5O2S2/c1-10(14(22)19-15(23)17-11-6-3-2-4-7-11)25-16-18-13(20-21-16)12-8-5-9-24-12/h5,8-11H,2-4,6-7H2,1H3,(H,18,20,21)(H2,17,19,22,23)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.509 g/mol  logS: -6.11418  SlogP: 3.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304814  Sterimol/B1: 2.319  Sterimol/B2: 4.60255  Sterimol/B3: 5.11192
  Sterimol/B4: 5.90801  Sterimol/L: 20.6537 
 
 Surface and Volume Properties
  Accessible surface: 644.659  Positive charged surface: 397.198  Negative charged surface: 247.46  Volume: 339.75
  Hydrophobic surface: 428.482  Hydrophilic surface: 216.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.