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OTAVA-ZINC01930758

 MMsINC code: MMs02568669
Type: Ionized
Formula: C17H29N2O3S+
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C[NH+](CCCC)CC
InChI:   InChI=1/C17H28N2O3S/c1-6-9-10-19(7-2)11-14(20)18-16-15(17(21)22-8-3)12(4)13(5)23-16/h6-11H2,1-5H3,(H,18,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.496 g/mol  logS: -3.97969  SlogP: 2.18504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962257  Sterimol/B1: 2.51969  Sterimol/B2: 4.02593  Sterimol/B3: 5.83719
  Sterimol/B4: 7.47853  Sterimol/L: 16.6048 
 
 Surface and Volume Properties
  Accessible surface: 659.152  Positive charged surface: 468.811  Negative charged surface: 190.341  Volume: 348.625
  Hydrophobic surface: 533.907  Hydrophilic surface: 125.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02568668
OTAVA-ZINC01930758