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NCID-ZINC04706009

 MMsINC code: MMs02394676
Type: Ionized
Formula: C12H12NO6S-
SMILES:   s1c2c(nc1C(O)C(O)C(O)C(O)C(=O)[O-])cccc2
InChI:   InChI=1/C12H13NO6S/c14-7(8(15)10(17)12(18)19)9(16)11-13-5-3-1-2-4-6(5)20-11/h1-4,7-10,14-17H,(H,18,19)/p-1/t7-,8+,9+,10+/m1/s1

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Potential Energy
Epot(MMFF94)=53.3636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -1.3215  SlogP: -1.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605788  Sterimol/B1: 2.76041  Sterimol/B2: 3.05049  Sterimol/B3: 4.54014
  Sterimol/B4: 4.83468  Sterimol/L: 15.8102 
 
 Surface and Volume Properties
  Accessible surface: 476.404  Positive charged surface: 237.982  Negative charged surface: 238.422  Volume: 242.5
  Hydrophobic surface: 264.284  Hydrophilic surface: 212.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02394675
NCID-ZINC04706009