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OTAVA-ZINC01930726

 MMsINC code: MMs02568625
Type: Ionized
Formula: C24H33N2O3S+
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)C[NH+](CC)C1CCCCC1
InChI:   InChI=1/C24H32N2O3S/c1-4-26(19-9-7-6-8-10-19)15-21(27)25-23-22(24(28)29-5-2)20(16-30-23)18-13-11-17(3)12-14-18/h11-14,16,19H,4-10,15H2,1-3H3,(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.605 g/mol  logS: -6.83307  SlogP: 4.07622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570258  Sterimol/B1: 2.1658  Sterimol/B2: 2.72749  Sterimol/B3: 5.55743
  Sterimol/B4: 9.24938  Sterimol/L: 19.9796 
 
 Surface and Volume Properties
  Accessible surface: 761.246  Positive charged surface: 528.215  Negative charged surface: 233.031  Volume: 434.625
  Hydrophobic surface: 661.511  Hydrophilic surface: 99.735
 
 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:


MMs02568624
OTAVA-ZINC01930726