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ENAMINE-ZINC06553037

 MMsINC code: MMs01672820
Type: Neutral
Formula: C21H36N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC(C(C)C)C)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C21H35N3O3S/c1-6-17(4)19-7-9-20(10-8-19)28(26,27)24-13-11-23(12-14-24)15-21(25)22-18(5)16(2)3/h7-10,16-18H,6,11-15H2,1-5H3,(H,22,25)/p+1/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.603 g/mol  logS: -4.57089  SlogP: 1.25  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870015  Sterimol/B1: 2.10931  Sterimol/B2: 3.8695  Sterimol/B3: 4.2045
  Sterimol/B4: 10.2439  Sterimol/L: 17.7244 
 
 Surface and Volume Properties
  Accessible surface: 705.75  Positive charged surface: 495.521  Negative charged surface: 210.229  Volume: 421.75
  Hydrophobic surface: 499.196  Hydrophilic surface: 206.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01672821
ENAMINE-ZINC06553037