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CHEMDIV-ZINC06749462

 MMsINC code: MMs01012171
Type: Neutral
Formula: C17H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N2CCC(CC2)C)cc1C
InChI:   InChI=1/C17H20N4O2S/c1-11-3-5-19(6-4-11)16(22)9-21-17(23)14-8-15-13(7-12(2)24-15)20(14)10-18-21/h7-8,10-11H,3-6,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -3.67286  SlogP: 2.51692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436292  Sterimol/B1: 2.46094  Sterimol/B2: 3.60878  Sterimol/B3: 3.62252
  Sterimol/B4: 5.74241  Sterimol/L: 19.3715 
 
 Surface and Volume Properties
  Accessible surface: 590.639  Positive charged surface: 378.115  Negative charged surface: 212.524  Volume: 319.25
  Hydrophobic surface: 458.606  Hydrophilic surface: 132.033
 
 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.