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ENAMINE-ZINC07062219

 MMsINC code: MMs01721955
Type: Neutral
Formula: C16H21N5OS
SMILES:   S(C(C(=O)N1CCCCC1)c1ccccc1)c1nnc(n1N)C
InChI:   InChI=1/C16H21N5OS/c1-12-18-19-16(21(12)17)23-14(13-8-4-2-5-9-13)15(22)20-10-6-3-7-11-20/h2,4-5,8-9,14H,3,6-7,10-11,17H2,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.444 g/mol  logS: -4.16737  SlogP: 2.24172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138448  Sterimol/B1: 2.79088  Sterimol/B2: 3.80817  Sterimol/B3: 5.48392
  Sterimol/B4: 6.3377  Sterimol/L: 15.3268 
 
 Surface and Volume Properties
  Accessible surface: 561.239  Positive charged surface: 380.182  Negative charged surface: 181.058  Volume: 314.625
  Hydrophobic surface: 424.527  Hydrophilic surface: 136.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.