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IFLAB-ZINC02699813

 MMsINC code: MMs01995886
Type: Neutral
Formula: C20H25N7O4S3
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)NCCO)cc1)c1nnc(n1C)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C20H25N7O4S3/c1-13-10-14(2)23-19(22-13)32-11-17-25-26-20(27(17)3)33-12-18(29)24-15-4-6-16(7-5-15)34(30,31)21-8-9-28/h4-7,10,21,28H,8-9,11-12H2,1-3H3,(H,24,29)

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Potential Energy
Epot(MMFF94)=50.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.663 g/mol  logS: -5.8849  SlogP: 2.14124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220891  Sterimol/B1: 2.03821  Sterimol/B2: 3.16351  Sterimol/B3: 4.8919
  Sterimol/B4: 7.14318  Sterimol/L: 26.6504 
 
 Surface and Volume Properties
  Accessible surface: 843.106  Positive charged surface: 524.359  Negative charged surface: 318.746  Volume: 454.5
  Hydrophobic surface: 530.863  Hydrophilic surface: 312.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.