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ENAMINE-ZINC03190374

 MMsINC code: MMs01300931
Type: Neutral
Formula: C16H15Cl2N3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ncc(Cl)cc2)cc1
InChI:   InChI=1/C16H15Cl2N3O3S/c17-11-3-6-13(7-4-11)25(23,24)21-9-1-2-14(21)16(22)20-15-8-5-12(18)10-19-15/h3-8,10,14H,1-2,9H2,(H,19,20,22)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.286 g/mol  logS: -4.36895  SlogP: 3.1802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113004  Sterimol/B1: 2.63769  Sterimol/B2: 3.28736  Sterimol/B3: 4.93606
  Sterimol/B4: 7.45968  Sterimol/L: 18.2562 
 
 Surface and Volume Properties
  Accessible surface: 602.11  Positive charged surface: 295.863  Negative charged surface: 306.248  Volume: 326.875
  Hydrophobic surface: 514.837  Hydrophilic surface: 87.273
 
 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.