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PUBCHEM-ZINC02831372

 MMsINC code: MMs02933295
Type: Neutral
Formula: C16H20ClN7O4S
SMILES:   Clc1ccccc1S(=O)(=O)NC(=O)Nc1nc(nc(ONC(CC)=C)n1)N(C)C
InChI:   InChI=1/C16H20ClN7O4S/c1-5-10(2)22-28-16-20-13(18-14(21-16)24(3)4)19-15(25)23-29(26,27)12-9-7-6-8-11(12)17/h6-9,22H,2,5H2,1,3-4H3,(H2,18,19,20,21,23,25)

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Potential Energy
Epot(MMFF94)=-53.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.9 g/mol  logS: -5.52596  SlogP: 1.9085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126449  Sterimol/B1: 2.59888  Sterimol/B2: 3.74537  Sterimol/B3: 5.25124
  Sterimol/B4: 10.3075  Sterimol/L: 15.2338 
 
 Surface and Volume Properties
  Accessible surface: 696.579  Positive charged surface: 435.676  Negative charged surface: 260.903  Volume: 373.375
  Hydrophobic surface: 465.921  Hydrophilic surface: 230.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.