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ENAMINE-ZINC03487776

 MMsINC code: MMs01469393
Type: Ionized
Formula: C20H16N5O3S3-
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)([O-])=[NH])cc2)n1-c1ccccc1
InChI:   InChI=1/C20H17N5O3S3/c21-31(27,28)16-10-8-14(9-11-16)22-18(26)13-30-20-24-23-19(17-7-4-12-29-17)25(20)15-5-2-1-3-6-15/h1-12H,13H2,(H3,21,22,26,27,28)/p-1

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Potential Energy
Epot(MMFF94)=86.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.578 g/mol  logS: -7.88003  SlogP: 3.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429932  Sterimol/B1: 2.54472  Sterimol/B2: 3.70034  Sterimol/B3: 4.24337
  Sterimol/B4: 8.12195  Sterimol/L: 21.1426 
 
 Surface and Volume Properties
  Accessible surface: 718.823  Positive charged surface: 316.114  Negative charged surface: 402.709  Volume: 398.25
  Hydrophobic surface: 503.591  Hydrophilic surface: 215.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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MMs01469392
ENAMINE-ZINC03487776