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ENAMINE-ZINC06115224

 MMsINC code: MMs01658587
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CCCCC3)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C20H21N3O2S/c1-14-17-19(26-18(14)15-8-4-2-5-9-15)21-13-23(20(17)25)12-16(24)22-10-6-3-7-11-22/h2,4-5,8-9,13H,3,6-7,10-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.32313  SlogP: 3.85162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436118  Sterimol/B1: 2.80961  Sterimol/B2: 3.22039  Sterimol/B3: 4.66873
  Sterimol/B4: 6.1166  Sterimol/L: 18.7416 
 
 Surface and Volume Properties
  Accessible surface: 614.468  Positive charged surface: 388.876  Negative charged surface: 225.593  Volume: 346.625
  Hydrophobic surface: 524.98  Hydrophilic surface: 89.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.