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KEYORGANICS-ZINC04051759

 MMsINC code: MMs02119529
Type: Neutral
Formula: C17H22N4OS
SMILES:   s1c(cnc1\N=C\N(C)C)C(=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C17H22N4OS/c1-5-21(6-2)14-9-7-13(8-10-14)16(22)15-11-18-17(23-15)19-12-20(3)4/h7-12H,5-6H2,1-4H3/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.456 g/mol  logS: -3.75096  SlogP: 3.4417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437667  Sterimol/B1: 1.969  Sterimol/B2: 4.80904  Sterimol/B3: 5.51977
  Sterimol/B4: 5.82847  Sterimol/L: 18.4043 
 
 Surface and Volume Properties
  Accessible surface: 615.616  Positive charged surface: 450.045  Negative charged surface: 165.571  Volume: 330
  Hydrophobic surface: 475.172  Hydrophilic surface: 140.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.