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ASINEX-ZINC04286345

 MMsINC code: MMs00322952
Type: Ionized
Formula: C17H15BrNO3S-
SMILES:   Brc1ccc(cc1)C(=O)Nc1sc2CC(CCc2c1C(=O)[O-])C
InChI:   InChI=1/C17H16BrNO3S/c1-9-2-7-12-13(8-9)23-16(14(12)17(21)22)19-15(20)10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,19,20)(H,21,22)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=42.6975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.281 g/mol  logS: -6.24415  SlogP: 3.25114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181745  Sterimol/B1: 2.73687  Sterimol/B2: 2.92419  Sterimol/B3: 2.95671
  Sterimol/B4: 6.25567  Sterimol/L: 18.8965 
 
 Surface and Volume Properties
  Accessible surface: 569.899  Positive charged surface: 282.466  Negative charged surface: 287.433  Volume: 314.875
  Hydrophobic surface: 443.372  Hydrophilic surface: 126.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00322951
ASINEX-ZINC04286345