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PUBCHEM-ZINC06413020

 MMsINC code: MMs03715807
Type: Neutral
Formula: C20H21N4OS2+
SMILES:   s1c2N=C(SCc3[nH]c4[n+](c3)c(ccc4)C)N(CC=C)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H20N4OS2/c1-5-9-23-19(25)17-13(3)14(4)27-18(17)22-20(23)26-11-15-10-24-12(2)7-6-8-16(24)21-15/h5-8,10H,1,9,11H2,2-4H3/p+1

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Potential Energy
Epot(MMFF94)=61.0171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.547 g/mol  logS: -6.50063  SlogP: 4.56926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662445  Sterimol/B1: 2.07875  Sterimol/B2: 5.63192  Sterimol/B3: 6.55278
  Sterimol/B4: 6.65031  Sterimol/L: 18.3388 
 
 Surface and Volume Properties
  Accessible surface: 665.636  Positive charged surface: 404.558  Negative charged surface: 261.078  Volume: 370.375
  Hydrophobic surface: 505.352  Hydrophilic surface: 160.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.