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ENAMINE-ZINC04546652

 MMsINC code: MMs01546472
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OC(C(=O)Nc1ccccc1C(CC)C)C)=O
InChI:   InChI=1/C21H22N2O3S/c1-4-13(2)16-7-5-6-8-17(16)23-20(24)14(3)26-21(25)15-9-10-18-19(11-15)27-12-22-18/h5-14H,4H2,1-3H3,(H,23,24)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=101.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.48149  SlogP: 4.9938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546858  Sterimol/B1: 2.03575  Sterimol/B2: 4.19719  Sterimol/B3: 4.3311
  Sterimol/B4: 8.57195  Sterimol/L: 19.3752 
 
 Surface and Volume Properties
  Accessible surface: 665.073  Positive charged surface: 389.285  Negative charged surface: 275.787  Volume: 363.75
  Hydrophobic surface: 492.99  Hydrophilic surface: 172.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.