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PUBCHEM-ZINC06512005

 MMsINC code: MMs03776884
Type: Neutral
Formula: C20H23N4OS2+
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CSc1[n+](c2c([nH]1)cccc2)CC(C)C
InChI:   InChI=1/C20H22N4OS2/c1-11(2)9-24-15-8-6-5-7-14(15)21-20(24)26-10-16-22-18(25)17-12(3)13(4)27-19(17)23-16/h5-8,11H,9-10H2,1-4H3,(H,22,23,25)/p+1

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Potential Energy
Epot(MMFF94)=52.3726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.563 g/mol  logS: -7.06787  SlogP: 4.62184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205258  Sterimol/B1: 3.21215  Sterimol/B2: 3.29665  Sterimol/B3: 4.57942
  Sterimol/B4: 6.80989  Sterimol/L: 18.6876 
 
 Surface and Volume Properties
  Accessible surface: 661.472  Positive charged surface: 402.869  Negative charged surface: 258.603  Volume: 370.875
  Hydrophobic surface: 488.809  Hydrophilic surface: 172.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.