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COMGENEX-ZINC00751534

 MMsINC code: MMs01127773
Type: Neutral
Formula: C19H21ClN4O3S
SMILES:   Clc1nc(SCC(O)=O)nc(N2CC(N(CC2)C(=O)c2ccc(cc2)C)C)c1
InChI:   InChI=1/C19H21ClN4O3S/c1-12-3-5-14(6-4-12)18(27)24-8-7-23(10-13(24)2)16-9-15(20)21-19(22-16)28-11-17(25)26/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.921 g/mol  logS: -5.97539  SlogP: 2.96602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687047  Sterimol/B1: 2.89078  Sterimol/B2: 4.25465  Sterimol/B3: 5.0128
  Sterimol/B4: 7.23131  Sterimol/L: 20.5706 
 
 Surface and Volume Properties
  Accessible surface: 680.77  Positive charged surface: 387.029  Negative charged surface: 293.741  Volume: 368.125
  Hydrophobic surface: 463.105  Hydrophilic surface: 217.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01127774
COMGENEX-ZINC00751534