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IBS-ZINC02338291

 MMsINC code: MMs01836510
Type: Ionized
Formula: C25H32NOS+
SMILES:   s1cccc1C([NH2+]CCC(c1ccc(cc1)C)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C25H31NOS/c1-18(2)27-23-13-11-22(12-14-23)24(21-9-7-19(3)8-10-21)15-16-26-20(4)25-6-5-17-28-25/h5-14,17-18,20,24,26H,15-16H2,1-4H3/p+1/t20-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.603 g/mol  logS: -6.08719  SlogP: 5.78582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842049  Sterimol/B1: 2.11127  Sterimol/B2: 3.22549  Sterimol/B3: 4.81947
  Sterimol/B4: 11.8999  Sterimol/L: 20.1734 
 
 Surface and Volume Properties
  Accessible surface: 759.972  Positive charged surface: 478.281  Negative charged surface: 281.691  Volume: 426.5
  Hydrophobic surface: 678.278  Hydrophilic surface: 81.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01836509
IBS-ZINC02338291