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IBS-ZINC06660333

 MMsINC code: MMs01960698
Type: Ionized
Formula: C18H19N4O2S2+
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(C(C(=O)NCCc2[nH+]c[nH]c2)C)C1=S
InChI:   InChI=1/C18H18N4O2S2/c1-12(16(23)20-8-7-14-10-19-11-21-14)22-17(24)15(26-18(22)25)9-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,19,21)(H,20,23)/p+1/b15-9-/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.508 g/mol  logS: -5.29985  SlogP: 1.77737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03816  Sterimol/B1: 2.03783  Sterimol/B2: 3.98621  Sterimol/B3: 5.02017
  Sterimol/B4: 8.50623  Sterimol/L: 19.9842 
 
 Surface and Volume Properties
  Accessible surface: 666.347  Positive charged surface: 428.974  Negative charged surface: 237.373  Volume: 354.625
  Hydrophobic surface: 384.236  Hydrophilic surface: 282.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01960697
IBS-ZINC06660333