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PUBCHEM-ZINC01466193

 MMsINC code: MMs02809892
Type: Neutral
Formula: C17H18N4O3S
SMILES:   s1c(nnc1NC(=O)CCCN1C(=O)c2c(cccc2)C1=O)C(C)C
InChI:   InChI=1/C17H18N4O3S/c1-10(2)14-19-20-17(25-14)18-13(22)8-5-9-21-15(23)11-6-3-4-7-12(11)16(21)24/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -4.34889  SlogP: 2.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447719  Sterimol/B1: 2.69707  Sterimol/B2: 2.74924  Sterimol/B3: 5.24572
  Sterimol/B4: 5.31664  Sterimol/L: 19.656 
 
 Surface and Volume Properties
  Accessible surface: 625.704  Positive charged surface: 362.165  Negative charged surface: 263.539  Volume: 321.375
  Hydrophobic surface: 416.924  Hydrophilic surface: 208.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.