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AURORAFEINCHEMIE-ZINC02415884

 MMsINC code: MMs00453271
Type: Ionized
Formula: C14H20N3O5S2-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)NC(CCSC)C(OC)=O
InChI:   InChI=1/C14H21N3O5S2/c1-22-13(18)12(7-8-23-2)17-14(19)16-9-10-3-5-11(6-4-10)24(15,20)21/h3-6,12H,7-9H2,1-2H3,(H4,15,16,17,19,20,21)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.94596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.462 g/mol  logS: -3.22505  SlogP: 1.0185  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579366  Sterimol/B1: 2.26375  Sterimol/B2: 4.0488  Sterimol/B3: 4.11547
  Sterimol/B4: 10.5593  Sterimol/L: 17.6079 
 
 Surface and Volume Properties
  Accessible surface: 651.898  Positive charged surface: 370.083  Negative charged surface: 281.815  Volume: 327.375
  Hydrophobic surface: 411.302  Hydrophilic surface: 240.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00453270
AURORAFEINCHEMIE-ZINC02415884