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OTAVA-ZINC02887623

 MMsINC code: MMs02580646
Type: Neutral
Formula: C16H17Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)Cc1sc(nc1)NC(=O)CN1CCOCC1
InChI:   InChI=1/C16H17Cl2N3O2S/c17-13-2-1-11(8-14(13)18)7-12-9-19-16(24-12)20-15(22)10-21-3-5-23-6-4-21/h1-2,8-9H,3-7,10H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.303 g/mol  logS: -4.67214  SlogP: 3.31137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709971  Sterimol/B1: 2.76512  Sterimol/B2: 3.70709  Sterimol/B3: 5.27113
  Sterimol/B4: 5.47077  Sterimol/L: 18.3913 
 
 Surface and Volume Properties
  Accessible surface: 616.047  Positive charged surface: 375.57  Negative charged surface: 240.477  Volume: 330.75
  Hydrophobic surface: 540.825  Hydrophilic surface: 75.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02580647
OTAVA-ZINC02887623