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ENAMINE-ZINC03311952

 MMsINC code: MMs01364517
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)N1CCN(S(=O)(=O)c2cc(ccc2C)C)CC1
InChI:   InChI=1/C20H21N3O3S2/c1-14-3-4-15(2)19(11-14)28(25,26)23-9-7-22(8-10-23)20(24)16-5-6-17-18(12-16)27-13-21-17/h3-6,11-13H,7-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.60126  SlogP: 3.05984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778246  Sterimol/B1: 3.71299  Sterimol/B2: 4.32249  Sterimol/B3: 4.78103
  Sterimol/B4: 5.46104  Sterimol/L: 18.611 
 
 Surface and Volume Properties
  Accessible surface: 638.992  Positive charged surface: 364.678  Negative charged surface: 274.314  Volume: 365.375
  Hydrophobic surface: 498.57  Hydrophilic surface: 140.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.