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ENAMINE-ZINC04164335

 MMsINC code: MMs01532104
Type: Neutral
Formula: C21H29N3O4S
SMILES:   S(CCC(NC(=O)c1ccccc1OC)C(=O)NCC(N(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)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.546 g/mol  logS: -4.36497  SlogP: 2.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787463  Sterimol/B1: 2.45807  Sterimol/B2: 5.16861  Sterimol/B3: 6.0769
  Sterimol/B4: 7.2984  Sterimol/L: 18.8209 
 
 Surface and Volume Properties
  Accessible surface: 741.797  Positive charged surface: 507.432  Negative charged surface: 234.365  Volume: 405.375
  Hydrophobic surface: 645.901  Hydrophilic surface: 95.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01532105
ENAMINE-ZINC04164335