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CHEMDIV-ZINC02440503

MMsINC code: MMs00875643

Type: Neutral
Formula: C20H22N5S2+
SMILES:   s1c2c(nc1N1CN(C[NH+](C1)C(C)C)c1sc3c(n1)cccc3)cccc2
InChI:   InChI=1/C20H21N5S2/c1-14(2)23-11-24(19-21-15-7-3-5-9-17(15)26-19)13-25(12-23)20-22-16-8-4-6-10-18(16)27-20/h3-10,14H,11-13H2,1-2H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-49.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.563 g/mol  logS: -5.401  SlogP: 3.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250598  Sterimol/B1: 2.98375  Sterimol/B2: 3.12036  Sterimol/B3: 3.69022
  Sterimol/B4: 9.18049  Sterimol/L: 19.117 
 
 Surface and Volume Properties
  Accessible surface: 654.214  Positive charged surface: 394.252  Negative charged surface: 259.962  Volume: 371
  Hydrophobic surface: 564.763  Hydrophilic surface: 89.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00875644
CHEMDIV-ZINC02440503