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ENAMINE-ZINC04846032

 MMsINC code: MMs01557048
Type: Neutral
Formula: C24H31N2O3S+
SMILES:   s1cccc1C(=O)C1C(N(CC[NH+](CC)CC)C(=O)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H30N2O3S/c1-5-25(6-2)13-14-26-21(18-11-9-17(10-12-18)16(3)4)20(23(28)24(26)29)22(27)19-8-7-15-30-19/h7-12,15-16,20-21H,5-6,13-14H2,1-4H3/p+1/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.589 g/mol  logS: -5.59989  SlogP: 2.8432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867669  Sterimol/B1: 3.34585  Sterimol/B2: 4.29253  Sterimol/B3: 5.90936
  Sterimol/B4: 7.61211  Sterimol/L: 17.0094 
 
 Surface and Volume Properties
  Accessible surface: 707.674  Positive charged surface: 451.805  Negative charged surface: 255.869  Volume: 432.25
  Hydrophobic surface: 511.91  Hydrophilic surface: 195.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01557049
ENAMINE-ZINC04846032