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ENAMINE-ZINC03444974

 MMsINC code: MMs01446714
Type: Neutral
Formula: C21H25N3O4S
SMILES:   S(=O)(=O)(NCCC(=O)NC1CCCc2c1cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H25N3O4S/c1-15(25)23-17-9-11-18(12-10-17)29(27,28)22-14-13-21(26)24-20-8-4-6-16-5-2-3-7-19(16)20/h2-3,5,7,9-12,20,22H,4,6,8,13-14H2,1H3,(H,23,25)(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.514 g/mol  logS: -4.15556  SlogP: 2.60267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756452  Sterimol/B1: 2.43099  Sterimol/B2: 4.07743  Sterimol/B3: 4.56144
  Sterimol/B4: 8.18377  Sterimol/L: 20.0364 
 
 Surface and Volume Properties
  Accessible surface: 699.153  Positive charged surface: 425.027  Negative charged surface: 274.126  Volume: 381.625
  Hydrophobic surface: 527.8  Hydrophilic surface: 171.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.