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ENAMINE-ZINC03315669

 MMsINC code: MMs01366757
Type: Tautomer
Formula: C21H31N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1cc(ccc1)C(=O)NC(C)C1C2CC(C1)CC2
InChI:   InChI=1/C21H31N3O3S/c1-15(20-13-16-6-7-17(20)12-16)22-21(25)18-4-3-5-19(14-18)28(26,27)24-10-8-23(2)9-11-24/h3-5,14-17,20H,6-13H2,1-2H3,(H,22,25)/t15-,16+,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.563 g/mol  logS: -4.40606  SlogP: 2.1772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408581  Sterimol/B1: 2.1985  Sterimol/B2: 2.4976  Sterimol/B3: 5.6009
  Sterimol/B4: 7.24868  Sterimol/L: 20.2272 
 
 Surface and Volume Properties
  Accessible surface: 679.586  Positive charged surface: 485.28  Negative charged surface: 194.307  Volume: 390.625
  Hydrophobic surface: 572.973  Hydrophilic surface: 106.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs01366756
ENAMINE-ZINC03315669