PUBCHEM-ZINC02046780

MMsINC code: MMs02865114

• Type: Ionized
• Formula: C₇H₄NO₄S-
• SMILES: Sc1cc(C(=O)[O-])c([N+](=O)[O-])cc1
• InChI: InChI=1/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=34.6439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 198.178 g/mol
• logS: -3.42294
• SlogP: 0.247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0420698
• Sterimol/B1: 2.55464
• Sterimol/B2: 2.60946
• Sterimol/B3: 3.08445
• Sterimol/B4: 6.4163
• Sterimol/L: 10.5504

Surface and Volume Properties

• Accessible surface: 345.727
• Positive charged surface: 98.4201
• Negative charged surface: 247.307
• Volume: 154
• Hydrophobic surface: 129.042
• Hydrophilic surface: 216.685

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1