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CHEMBLOCK-ZINC06668836

 MMsINC code: MMs00583125
Type: Ionized
Formula: C14H12NO4S2-
SMILES:   s1cc(S(=O)(=O)N2Cc3c(cccc3)C2C)cc1C(=O)[O-]
InChI:   InChI=1/C14H13NO4S2/c1-9-12-5-3-2-4-10(12)7-15(9)21(18,19)11-6-13(14(16)17)20-8-11/h2-6,8-9H,7H2,1H3,(H,16,17)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=30.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.55247  SlogP: 1.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177018  Sterimol/B1: 2.60572  Sterimol/B2: 2.76634  Sterimol/B3: 5.77546
  Sterimol/B4: 6.73359  Sterimol/L: 13.6545 
 
 Surface and Volume Properties
  Accessible surface: 490.296  Positive charged surface: 207.101  Negative charged surface: 283.195  Volume: 269.25
  Hydrophobic surface: 317.669  Hydrophilic surface: 172.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00583124
CHEMBLOCK-ZINC06668836