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IBS-ZINC02294503

 MMsINC code: MMs01825880
Type: Ionized
Formula: C17H19N4O2S+
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N=C1N1CC[NH+](CC1)CCC#N
InChI:   InChI=1/C17H18N4O2S/c18-6-1-7-20-8-10-21(11-9-20)17-19-16(23)15(24-17)12-13-2-4-14(22)5-3-13/h2-5,12,22H,1,7-11H2/p+1/b15-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -2.99912  SlogP: 0.476684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532504  Sterimol/B1: 2.60732  Sterimol/B2: 3.17733  Sterimol/B3: 4.91157
  Sterimol/B4: 4.98899  Sterimol/L: 20.2084 
 
 Surface and Volume Properties
  Accessible surface: 600.05  Positive charged surface: 399.93  Negative charged surface: 200.12  Volume: 324.75
  Hydrophobic surface: 343.006  Hydrophilic surface: 257.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01825879
IBS-ZINC02294503