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PUBCHEM-ZINC01291875

 MMsINC code: MMs02795663
Type: Neutral
Formula: C17H21N5O2S
SMILES:   s1ccc(C)c1C1n2nnnc2NC(C)=C1C(OC1CCCCC1)=O
InChI:   InChI=1/C17H21N5O2S/c1-10-8-9-25-15(10)14-13(11(2)18-17-19-20-21-22(14)17)16(23)24-12-6-4-3-5-7-12/h8-9,12,14H,3-7H2,1-2H3,(H,18,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=55.4249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.454 g/mol  logS: -3.97918  SlogP: 3.30332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12818  Sterimol/B1: 2.11218  Sterimol/B2: 3.02667  Sterimol/B3: 6.11865
  Sterimol/B4: 8.13671  Sterimol/L: 15.2041 
 
 Surface and Volume Properties
  Accessible surface: 569.53  Positive charged surface: 319.442  Negative charged surface: 215.198  Volume: 330
  Hydrophobic surface: 464.764  Hydrophilic surface: 104.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.