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COMGENEX-ZINC04732780

 MMsINC code: MMs01155984
Type: Neutral
Formula: C20H26ClN5OS
SMILES:   Clc1nc(SCc2cc(ccc2)C(=O)NCCN2CCCC2)nc(N(C)C)c1
InChI:   InChI=1/C20H26ClN5OS/c1-25(2)18-13-17(21)23-20(24-18)28-14-15-6-5-7-16(12-15)19(27)22-8-11-26-9-3-4-10-26/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=37.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.981 g/mol  logS: -5.5594  SlogP: 3.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365589  Sterimol/B1: 2.91532  Sterimol/B2: 4.18314  Sterimol/B3: 5.56326
  Sterimol/B4: 6.90742  Sterimol/L: 23.3651 
 
 Surface and Volume Properties
  Accessible surface: 749.438  Positive charged surface: 511.807  Negative charged surface: 237.63  Volume: 400
  Hydrophobic surface: 630.997  Hydrophilic surface: 118.441
 
 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


MMs01155985
COMGENEX-ZINC04732780