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ENAMINE-ZINC02503443

 MMsINC code: MMs01251439
Type: Ionized
Formula: C12H10BrN2O4S-
SMILES:   Brc1ccc(NC2SC(=O)N(CCC(=O)[O-])C2=O)cc1
InChI:   InChI=1/C12H11BrN2O4S/c13-7-1-3-8(4-2-7)14-10-11(18)15(12(19)20-10)6-5-9(16)17/h1-4,10,14H,5-6H2,(H,16,17)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=11.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.192 g/mol  logS: -3.94124  SlogP: 1.0225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440192  Sterimol/B1: 3.00908  Sterimol/B2: 3.4998  Sterimol/B3: 3.9348
  Sterimol/B4: 5.03577  Sterimol/L: 17.1483 
 
 Surface and Volume Properties
  Accessible surface: 521.381  Positive charged surface: 198.463  Negative charged surface: 322.918  Volume: 266.5
  Hydrophobic surface: 297.231  Hydrophilic surface: 224.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01251438
ENAMINE-ZINC02503443