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COMGENEX-ZINC00751534

 MMsINC code: MMs01127774
Type: Ionized
Formula: C19H20ClN4O3S-
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)/p-1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.913 g/mol  logS: -6.23584  SlogP: 1.63132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496526  Sterimol/B1: 3.2079  Sterimol/B2: 4.22306  Sterimol/B3: 5.15843
  Sterimol/B4: 6.38301  Sterimol/L: 20.332 
 
 Surface and Volume Properties
  Accessible surface: 682.121  Positive charged surface: 357.254  Negative charged surface: 324.867  Volume: 373.5
  Hydrophobic surface: 468.473  Hydrophilic surface: 213.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01127773
COMGENEX-ZINC00751534