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PUBCHEM-ZINC00428729

 MMsINC code: MMs02682565
Type: Neutral
Formula: C15H18N4O3S
SMILES:   S(=O)(=O)(Nc1[nH]nc(c1)C)c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C15H18N4O3S/c1-3-15(20)19-7-6-11-9-12(4-5-13(11)19)23(21,22)18-14-8-10(2)16-17-14/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -2.59651  SlogP: 1.81799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126895  Sterimol/B1: 2.49625  Sterimol/B2: 4.67189  Sterimol/B3: 5.75696
  Sterimol/B4: 6.18507  Sterimol/L: 15.1472 
 
 Surface and Volume Properties
  Accessible surface: 559.662  Positive charged surface: 343.349  Negative charged surface: 216.313  Volume: 297.125
  Hydrophobic surface: 388.386  Hydrophilic surface: 171.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.