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PUBCHEM-ZINC06932698

 MMsINC code: MMs03906212
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1cc(nc1-c1cc2CCOc2cc1)C(=O)N1CCC(N2CC(OC2=O)C)CC1
InChI:   InChI=1/C21H23N3O4S/c1-13-11-24(21(26)28-13)16-4-7-23(8-5-16)20(25)17-12-29-19(22-17)15-2-3-18-14(10-15)6-9-27-18/h2-3,10,12-13,16H,4-9,11H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.53931  SlogP: 3.19027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448496  Sterimol/B1: 1.969  Sterimol/B2: 3.38112  Sterimol/B3: 4.1004
  Sterimol/B4: 9.87705  Sterimol/L: 17.9572 
 
 Surface and Volume Properties
  Accessible surface: 664.865  Positive charged surface: 438.062  Negative charged surface: 226.803  Volume: 377
  Hydrophobic surface: 528.43  Hydrophilic surface: 136.435
 
 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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Ions/Tautomers related molecules: no related molecules available.