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CHEMDIV-ZINC06798800

 MMsINC code: MMs01027162
Type: Neutral
Formula: C24H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCC(C)c2ccccc2)cccc3)cc1
InChI:   InChI=1/C24H21ClN2OS/c1-16(17-7-3-2-4-8-17)15-26-24(28)22-23(20-9-5-6-10-21(20)27-22)29-19-13-11-18(25)12-14-19/h2-14,16,27H,15H2,1H3,(H,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.964 g/mol  logS: -7.58452  SlogP: 6.506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072124  Sterimol/B1: 2.64306  Sterimol/B2: 4.92444  Sterimol/B3: 6.10684
  Sterimol/B4: 8.12729  Sterimol/L: 17.8658 
 
 Surface and Volume Properties
  Accessible surface: 706.037  Positive charged surface: 351.629  Negative charged surface: 351.494  Volume: 396.625
  Hydrophobic surface: 639.599  Hydrophilic surface: 66.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.