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OTAVA-ZINC01930732

 MMsINC code: MMs02568635
Type: Ionized
Formula: C24H27N2O3S+
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)C[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C24H26N2O3S/c1-4-29-24(28)22-20(19-12-10-16(2)11-13-19)15-30-23(22)26-21(27)14-25-17(3)18-8-6-5-7-9-18/h5-13,15,17,25H,4,14H2,1-3H3,(H,26,27)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -6.99888  SlogP: 4.25882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355199  Sterimol/B1: 2.51409  Sterimol/B2: 3.3321  Sterimol/B3: 4.1242
  Sterimol/B4: 8.59193  Sterimol/L: 22.0022 
 
 Surface and Volume Properties
  Accessible surface: 750.364  Positive charged surface: 471.4  Negative charged surface: 278.964  Volume: 420.875
  Hydrophobic surface: 633.498  Hydrophilic surface: 116.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02568634
OTAVA-ZINC01930732