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ANALYTICONDISCOVERY-ZINC03841195

 MMsINC code: MMs00028006
Type: Neutral
Formula: C16H20ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)NC2CC3N(CC2)C(=O)C(NC3=O)CC)cc1
InChI:   InChI=1/C16H20ClN3O4S/c1-2-13-16(22)20-8-7-11(9-14(20)15(21)18-13)19-25(23,24)12-5-3-10(17)4-6-12/h3-6,11,13-14,19H,2,7-9H2,1H3,(H,18,21)/t11-,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=64.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.872 g/mol  logS: -3.4265  SlogP: 0.8863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11178  Sterimol/B1: 3.39839  Sterimol/B2: 4.00924  Sterimol/B3: 4.96616
  Sterimol/B4: 6.45478  Sterimol/L: 14.9795 
 
 Surface and Volume Properties
  Accessible surface: 576.792  Positive charged surface: 312.814  Negative charged surface: 263.977  Volume: 327.625
  Hydrophobic surface: 395.699  Hydrophilic surface: 181.093
 
 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.