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ENAMINE-ZINC03438767

 MMsINC code: MMs01442605
Type: Tautomer
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)N1CCCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H27N3O3S/c1-17(21(25)23-10-4-5-11-23)22-12-14-24(15-13-22)28(26,27)20-9-8-18-6-2-3-7-19(18)16-20/h2-3,6-9,16-17H,4-5,10-15H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -4.16922  SlogP: 2.157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116671  Sterimol/B1: 3.69581  Sterimol/B2: 4.74969  Sterimol/B3: 4.95728
  Sterimol/B4: 6.37555  Sterimol/L: 16.6909 
 
 Surface and Volume Properties
  Accessible surface: 632.312  Positive charged surface: 416.244  Negative charged surface: 208.756  Volume: 377.125
  Hydrophobic surface: 530.874  Hydrophilic surface: 101.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01442604
ENAMINE-ZINC03438767