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ASINEX-ZINC04967254

 MMsINC code: MMs00416092
Type: Tautomer
Formula: C21H23ClN4S
SMILES:   Clc1ccc(NC(=S)N2CC(CCC2)c2[nH]c3cc(C)c(cc3n2)C)cc1
InChI:   InChI=1/C21H23ClN4S/c1-13-10-18-19(11-14(13)2)25-20(24-18)15-4-3-9-26(12-15)21(27)23-17-7-5-16(22)6-8-17/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,27)(H,24,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.962 g/mol  logS: -6.96574  SlogP: 5.40954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436906  Sterimol/B1: 3.02163  Sterimol/B2: 3.68533  Sterimol/B3: 5.65241
  Sterimol/B4: 6.60382  Sterimol/L: 19.4394 
 
 Surface and Volume Properties
  Accessible surface: 672.114  Positive charged surface: 363.124  Negative charged surface: 308.99  Volume: 373.5
  Hydrophobic surface: 553.511  Hydrophilic surface: 118.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00416091
ASINEX-ZINC04967254