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IBS-ZINC06759723

 MMsINC code: MMs01970052
Type: Neutral
Formula: C16H17Cl2N3O3S
SMILES:   Clc1cc(ccc1Cl)CNC(=O)C1N(CSC1)C(=O)C1NC(=O)CC1
InChI:   InChI=1/C16H17Cl2N3O3S/c17-10-2-1-9(5-11(10)18)6-19-15(23)13-7-25-8-21(13)16(24)12-3-4-14(22)20-12/h1-2,5,12-13H,3-4,6-8H2,(H,19,23)(H,20,22)/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.302 g/mol  logS: -4.31749  SlogP: 2.0561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078087  Sterimol/B1: 3.18219  Sterimol/B2: 3.98103  Sterimol/B3: 5.38259
  Sterimol/B4: 6.15799  Sterimol/L: 16.299 
 
 Surface and Volume Properties
  Accessible surface: 619.816  Positive charged surface: 315.441  Negative charged surface: 304.375  Volume: 335.75
  Hydrophobic surface: 436.337  Hydrophilic surface: 183.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.