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ENAMINE-ZINC02647450

 MMsINC code: MMs01273119
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1c2c(nc1CCCC(=O)N1CCC(CC1)C(=O)N)cccc2
InChI:   InChI=1/C17H21N3O2S/c18-17(22)12-8-10-20(11-9-12)16(21)7-3-6-15-19-13-4-1-2-5-14(13)23-15/h1-2,4-5,12H,3,6-11H2,(H2,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -2.67453  SlogP: 2.34287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054333  Sterimol/B1: 2.6918  Sterimol/B2: 2.85754  Sterimol/B3: 4.79433
  Sterimol/B4: 5.0463  Sterimol/L: 19.5617 
 
 Surface and Volume Properties
  Accessible surface: 595.325  Positive charged surface: 393.79  Negative charged surface: 201.535  Volume: 312.625
  Hydrophobic surface: 446.925  Hydrophilic surface: 148.4
 
 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: no related molecules available.