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IFLAB-ZINC01805491

 MMsINC code: MMs01987053
Type: Neutral
Formula: C18H21N7O3S3
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1nnc(n1C)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C18H21N7O3S3/c1-11-8-12(2)21-17(20-11)29-9-15-23-24-18(25(15)3)30-10-16(26)22-13-4-6-14(7-5-13)31(19,27)28/h4-8H,9-10H2,1-3H3,(H,22,26)(H2,19,27,28)

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Potential Energy
Epot(MMFF94)=39.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.61 g/mol  logS: -6.47607  SlogP: 2.51804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234657  Sterimol/B1: 2.22842  Sterimol/B2: 3.42995  Sterimol/B3: 4.01567
  Sterimol/B4: 7.13547  Sterimol/L: 25.2765 
 
 Surface and Volume Properties
  Accessible surface: 772.065  Positive charged surface: 451.102  Negative charged surface: 320.963  Volume: 406.875
  Hydrophobic surface: 457.982  Hydrophilic surface: 314.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs01987054
IFLAB-ZINC01805491