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PUBCHEM-ZINC00205188

 MMsINC code: MMs02639291
Type: Ionized
Formula: C14H14N3O3S2-
SMILES:   s1c(nnc1NC(=O)C1CCCCC1C(=O)[O-])-c1sccc1
InChI:   InChI=1/C14H15N3O3S2/c18-11(8-4-1-2-5-9(8)13(19)20)15-14-17-16-12(22-14)10-6-3-7-21-10/h3,6-9H,1-2,4-5H2,(H,19,20)(H,15,17,18)/p-1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=-0.951006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.416 g/mol  logS: -5.18546  SlogP: 1.7614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490274  Sterimol/B1: 3.24425  Sterimol/B2: 3.32297  Sterimol/B3: 3.95368
  Sterimol/B4: 5.6825  Sterimol/L: 16.4918 
 
 Surface and Volume Properties
  Accessible surface: 529.335  Positive charged surface: 268.741  Negative charged surface: 260.595  Volume: 284.5
  Hydrophobic surface: 384.998  Hydrophilic surface: 144.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs02639290
PUBCHEM-ZINC00205188