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PUBCHEM-ZINC03375598

 MMsINC code: MMs03012682
Type: Neutral
Formula: C18H18N4O3S
SMILES:   s1cc(nc1NC(=O)CN1C(=O)C2C(CCCC2)C1=O)-c1ncccc1
InChI:   InChI=1/C18H18N4O3S/c23-15(9-22-16(24)11-5-1-2-6-12(11)17(22)25)21-18-20-14(10-26-18)13-7-3-4-8-19-13/h3-4,7-8,10-12H,1-2,5-6,9H2,(H,20,21,23)/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -3.86269  SlogP: 2.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343808  Sterimol/B1: 3.01509  Sterimol/B2: 4.00857  Sterimol/B3: 4.02335
  Sterimol/B4: 5.18803  Sterimol/L: 20.0105 
 
 Surface and Volume Properties
  Accessible surface: 613.646  Positive charged surface: 390.014  Negative charged surface: 223.632  Volume: 331.375
  Hydrophobic surface: 464.511  Hydrophilic surface: 149.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.