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ENAMINE-ZINC06551903

 MMsINC code: MMs01671873
Type: Neutral
Formula: C20H21N3O3S
SMILES:   s1c2N=CN(CC(=O)c3ccc(NC(=O)CCC)cc3)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H21N3O3S/c1-4-5-17(25)22-15-8-6-14(7-9-15)16(24)10-23-11-21-19-18(20(23)26)12(2)13(3)27-19/h6-9,11H,4-5,10H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=71.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.4463  SlogP: 4.10204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353771  Sterimol/B1: 2.87493  Sterimol/B2: 2.96901  Sterimol/B3: 4.61315
  Sterimol/B4: 5.75142  Sterimol/L: 21.9245 
 
 Surface and Volume Properties
  Accessible surface: 659.355  Positive charged surface: 399.221  Negative charged surface: 260.135  Volume: 359.375
  Hydrophobic surface: 503.1  Hydrophilic surface: 156.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.