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PUBCHEM-ZINC02103250

 MMsINC code: MMs02872732
Type: Neutral
Formula: C17H22Cl2N2O2S
SMILES:   ClC1(Cl)CC1(C(=O)Nc1sc2CC(CCc2c1C(=O)N)CCC)C
InChI:   InChI=1/C17H22Cl2N2O2S/c1-3-4-9-5-6-10-11(7-9)24-14(12(10)13(20)22)21-15(23)16(2)8-17(16,18)19/h9H,3-8H2,1-2H3,(H2,20,22)(H,21,23)/t9-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.347 g/mol  logS: -6.33395  SlogP: 4.69424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0461878  Sterimol/B1: 2.88634  Sterimol/B2: 3.60255  Sterimol/B3: 4.1716
  Sterimol/B4: 7.2642  Sterimol/L: 18.018 
 
 Surface and Volume Properties
  Accessible surface: 626.189  Positive charged surface: 341.655  Negative charged surface: 284.534  Volume: 346
  Hydrophobic surface: 354.728  Hydrophilic surface: 271.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.