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OTAVA-ZINC01930760

 MMsINC code: MMs02568671
Type: Ionized
Formula: C16H27N2O3S+
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)C[NH+](CCCC)C
InChI:   InChI=1/C16H26N2O3S/c1-6-8-9-18(5)10-13(19)17-15-14(16(20)21-7-2)11(3)12(4)22-15/h6-10H2,1-5H3,(H,17,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.469 g/mol  logS: -3.65248  SlogP: 1.79494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419195  Sterimol/B1: 2.4728  Sterimol/B2: 4.84962  Sterimol/B3: 6.19244
  Sterimol/B4: 6.21076  Sterimol/L: 17.8082 
 
 Surface and Volume Properties
  Accessible surface: 638.141  Positive charged surface: 466.806  Negative charged surface: 171.335  Volume: 334.125
  Hydrophobic surface: 508.969  Hydrophilic surface: 129.172
 
 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:


MMs02568670
OTAVA-ZINC01930760