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ENAMINE-ZINC04164335

 MMsINC code: MMs01532105
Type: Ionized
Formula: C21H30N3O4S+
SMILES:   S(CCC(NC(=O)c1ccccc1OC)C(=O)NCC([NH+](C)C)c1occc1)C
InChI:   InChI=1/C21H29N3O4S/c1-24(2)17(19-10-7-12-28-19)14-22-21(26)16(11-13-29-4)23-20(25)15-8-5-6-9-18(15)27-3/h5-10,12,16-17H,11,13-14H2,1-4H3,(H,22,26)(H,23,25)/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.34058  SlogP: 1.2372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117584  Sterimol/B1: 4.01619  Sterimol/B2: 4.23843  Sterimol/B3: 4.24395
  Sterimol/B4: 9.29488  Sterimol/L: 16.414 
 
 Surface and Volume Properties
  Accessible surface: 728.427  Positive charged surface: 506.697  Negative charged surface: 221.73  Volume: 415.875
  Hydrophobic surface: 609.021  Hydrophilic surface: 119.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01532104
ENAMINE-ZINC04164335