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CHEMDIV-ZINC04919826

 MMsINC code: MMs00967301
Type: Neutral
Formula: C18H20ClN3O3S
SMILES:   Clc1ccc(cc1)CNC(=O)C1CCCN(S(=O)(=O)c2cccnc2)C1
InChI:   InChI=1/C18H20ClN3O3S/c19-16-7-5-14(6-8-16)11-21-18(23)15-3-2-10-22(13-15)26(24,25)17-4-1-9-20-12-17/h1,4-9,12,15H,2-3,10-11,13H2,(H,21,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.895 g/mol  logS: -3.02392  SlogP: 2.7185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111507  Sterimol/B1: 2.60343  Sterimol/B2: 3.79004  Sterimol/B3: 4.3407
  Sterimol/B4: 7.97031  Sterimol/L: 16.8198 
 
 Surface and Volume Properties
  Accessible surface: 625.953  Positive charged surface: 358.137  Negative charged surface: 267.816  Volume: 346.375
  Hydrophobic surface: 509.373  Hydrophilic surface: 116.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.