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ENAMINE-ZINC02623753

 MMsINC code: MMs01257179
Type: Ionized
Formula: C16H14N3O3S3-
SMILES:   s1c2c(nc1SC(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)cccc2
InChI:   InChI=1/C16H15N3O3S3/c1-10(23-16-19-13-4-2-3-5-14(13)24-16)15(20)18-11-6-8-12(9-7-11)25(17,21)22/h2-10H,1H3,(H3,17,18,20,21,22)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.504 g/mol  logS: -6.26777  SlogP: 3.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043053  Sterimol/B1: 2.29284  Sterimol/B2: 3.18673  Sterimol/B3: 5.01549
  Sterimol/B4: 7.11142  Sterimol/L: 19.3214 
 
 Surface and Volume Properties
  Accessible surface: 621.946  Positive charged surface: 270.722  Negative charged surface: 351.224  Volume: 329.25
  Hydrophobic surface: 418.523  Hydrophilic surface: 203.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01257178
ENAMINE-ZINC02623753