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ANALYTICONDISCOVERY-ZINC03841172

 MMsINC code: MMs00027988
Type: Neutral
Formula: C17H22ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NC2CC3N(CC2)C(=O)C(NC3=O)C(C)C)cc1
InChI:   InChI=1/C17H22ClN3O4S/c1-10(2)15-17(23)21-8-7-12(9-14(21)16(22)19-15)20-26(24,25)13-5-3-11(18)4-6-13/h3-6,10,12,14-15,20H,7-9H2,1-2H3,(H,19,22)/t12-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=83.4598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.899 g/mol  logS: -3.62827  SlogP: 1.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116917  Sterimol/B1: 2.57969  Sterimol/B2: 4.25403  Sterimol/B3: 5.1286
  Sterimol/B4: 6.34373  Sterimol/L: 14.9655 
 
 Surface and Volume Properties
  Accessible surface: 596.342  Positive charged surface: 317.124  Negative charged surface: 279.219  Volume: 343
  Hydrophobic surface: 396.32  Hydrophilic surface: 200.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.