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IBS-ZINC06660557

 MMsINC code: MMs01960956
Type: Ionized
Formula: C19H21N4O3S2+
SMILES:   S1\C(=C\c2ccccc2OC)\C(=O)N(C(C(=O)NCCc2[nH+]c[nH]c2)C)C1=S
InChI:   InChI=1/C19H20N4O3S2/c1-12(17(24)21-8-7-14-10-20-11-22-14)23-18(25)16(28-19(23)27)9-13-5-3-4-6-15(13)26-2/h3-6,9-12H,7-8H2,1-2H3,(H,20,22)(H,21,24)/p+1/b16-9-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -5.35023  SlogP: 1.78597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290301  Sterimol/B1: 2.20338  Sterimol/B2: 4.42997  Sterimol/B3: 4.44855
  Sterimol/B4: 8.36395  Sterimol/L: 20.3908 
 
 Surface and Volume Properties
  Accessible surface: 708.791  Positive charged surface: 488.044  Negative charged surface: 220.747  Volume: 382.75
  Hydrophobic surface: 419.846  Hydrophilic surface: 288.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01960955
IBS-ZINC06660557