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ENAMINE-ZINC03539156

 MMsINC code: MMs01498015
Type: Tautomer
Formula: C18H20N4O3S3
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)CC=1NC(=O)c2c3CCCc3sc2N=1
InChI:   InChI=1/C18H20N4O3S3/c23-17-16-12-3-1-4-13(12)27-18(16)20-14(19-17)11-21-6-8-22(9-7-21)28(24,25)15-5-2-10-26-15/h2,5,10H,1,3-4,6-9,11H2,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=107.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.581 g/mol  logS: -4.44969  SlogP: 2.07814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929536  Sterimol/B1: 2.52145  Sterimol/B2: 3.97765  Sterimol/B3: 5.27055
  Sterimol/B4: 7.14734  Sterimol/L: 18.2129 
 
 Surface and Volume Properties
  Accessible surface: 641.625  Positive charged surface: 389.394  Negative charged surface: 252.23  Volume: 368.875
  Hydrophobic surface: 505.494  Hydrophilic surface: 136.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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MMs01498014
ENAMINE-ZINC03539156