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ENAMINE-ZINC03483261

 MMsINC code: MMs01467234
Type: Neutral
Formula: C18H19Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(SC2CCOC2=O)n1C1CCCCC1
InChI:   InChI=1/C18H19Cl2N3O2S/c19-11-6-7-13(14(20)10-11)16-21-22-18(26-15-8-9-25-17(15)24)23(16)12-4-2-1-3-5-12/h6-7,10,12,15H,1-5,8-9H2/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.341 g/mol  logS: -7.88469  SlogP: 5.2602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102978  Sterimol/B1: 2.64081  Sterimol/B2: 4.88113  Sterimol/B3: 4.90979
  Sterimol/B4: 7.17852  Sterimol/L: 17.2549 
 
 Surface and Volume Properties
  Accessible surface: 614.903  Positive charged surface: 334.141  Negative charged surface: 280.762  Volume: 353.5
  Hydrophobic surface: 521.887  Hydrophilic surface: 93.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.