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IBS-ZINC00661891

 MMsINC code: MMs01756650
Type: Neutral
Formula: C21H22ClN3OS
SMILES:   Clc1ccc(cc1)CNC(=O)c1sc2nc3CCC(Cc3cc2c1N)CC
InChI:   InChI=1/C21H22ClN3OS/c1-2-12-5-8-17-14(9-12)10-16-18(23)19(27-21(16)25-17)20(26)24-11-13-3-6-15(22)7-4-13/h3-4,6-7,10,12H,2,5,8-9,11,23H2,1H3,(H,24,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.946 g/mol  logS: -7.03304  SlogP: 5.24314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280864  Sterimol/B1: 3.04279  Sterimol/B2: 3.98723  Sterimol/B3: 4.33107
  Sterimol/B4: 5.82756  Sterimol/L: 21.4224 
 
 Surface and Volume Properties
  Accessible surface: 666.695  Positive charged surface: 380.223  Negative charged surface: 281.006  Volume: 368.125
  Hydrophobic surface: 537.523  Hydrophilic surface: 129.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.