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NCID-ZINC01663227

 MMsINC code: MMs02299729
Type: Neutral
Formula: C23H21N5S2+2
SMILES:   s1c(ccc1-c1sc2cc(ccc2n1)C1=[NH+]CCN1)-c1ccc(cc1)C1=[NH+]CCN1
InChI:   InChI=1/C23H19N5S2/c1-3-15(21-24-9-10-25-21)4-2-14(1)18-7-8-19(29-18)23-28-17-6-5-16(13-20(17)30-23)22-26-11-12-27-22/h1-8,13H,9-12H2,(H,24,25)(H,26,27)/p+2

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Potential Energy
Epot(MMFF94)=80.7013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.588 g/mol  logS: -7.50408  SlogP: 0.5526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100962  Sterimol/B1: 2.14457  Sterimol/B2: 3.9475  Sterimol/B3: 4.17125
  Sterimol/B4: 5.23563  Sterimol/L: 24.2922 
 
 Surface and Volume Properties
  Accessible surface: 732.743  Positive charged surface: 498.43  Negative charged surface: 234.313  Volume: 403.875
  Hydrophobic surface: 550.569  Hydrophilic surface: 182.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs02299730
NCID-ZINC01663227