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ENAMINE-ZINC02661381

 MMsINC code: MMs01282427
Type: Neutral
Formula: C21H29N3O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NC(C(C)C)C(=O)NCc1occc1
InChI:   InChI=1/C21H29N3O5S/c1-5-24(6-2)30(27,28)18-11-7-9-16(13-18)20(25)23-19(15(3)4)21(26)22-14-17-10-8-12-29-17/h7-13,15,19H,5-6,14H2,1-4H3,(H,22,26)(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.545 g/mol  logS: -4.52178  SlogP: 2.6473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707992  Sterimol/B1: 2.8178  Sterimol/B2: 3.71931  Sterimol/B3: 5.41303
  Sterimol/B4: 7.93832  Sterimol/L: 21.2926 
 
 Surface and Volume Properties
  Accessible surface: 723.582  Positive charged surface: 424.112  Negative charged surface: 299.47  Volume: 411.5
  Hydrophobic surface: 518.036  Hydrophilic surface: 205.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.