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PUBCHEM-ZINC06189090

 MMsINC code: MMs03589921
Type: Neutral
Formula: C18H16N5O3S2+
SMILES:   S1\C(=C/c2cccnc2)\C(=O)N(CCNC(=O)Cc2[nH]c3scc[n+]3c2)C1=O
InChI:   InChI=1/C18H15N5O3S2/c24-15(9-13-11-22-6-7-27-17(22)21-13)20-4-5-23-16(25)14(28-18(23)26)8-12-2-1-3-19-10-12/h1-3,6-8,10-11H,4-5,9H2,(H,20,24)/p+1/b14-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.49 g/mol  logS: -3.88608  SlogP: 1.60507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453987  Sterimol/B1: 2.79002  Sterimol/B2: 4.13995  Sterimol/B3: 4.82141
  Sterimol/B4: 4.93978  Sterimol/L: 21.7537 
 
 Surface and Volume Properties
  Accessible surface: 667.76  Positive charged surface: 423.195  Negative charged surface: 244.565  Volume: 353.5
  Hydrophobic surface: 447.432  Hydrophilic surface: 220.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.