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ASINEX-ZINC04859377

 MMsINC code: MMs00386639
Type: Neutral
Formula: C19H20ClN3OS
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2n(c3c(scc3)c2)C)c(cc1)C
InChI:   InChI=1/C19H20ClN3OS/c1-13-3-4-14(20)11-16(13)22-6-8-23(9-7-22)19(24)17-12-18-15(21(17)2)5-10-25-18/h3-5,10-12H,6-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.908 g/mol  logS: -4.14975  SlogP: 4.52322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124138  Sterimol/B1: 2.13222  Sterimol/B2: 4.33575  Sterimol/B3: 5.22183
  Sterimol/B4: 7.89998  Sterimol/L: 16.5633 
 
 Surface and Volume Properties
  Accessible surface: 602.884  Positive charged surface: 336.492  Negative charged surface: 266.392  Volume: 342.125
  Hydrophobic surface: 562.681  Hydrophilic surface: 40.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.