MMsINC Database Search


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MMsINC code: MMs02311311

Type: Ionized
Formula: C₉H₈NO₃S-

SMILES:

S(=O)(=O)([O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C9H9NO3S/c11-14(12,13)6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10H,6H2,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9041 kcal/mol

Physical Properties
Molecular Weight: 210.233 g/mol	logS: -1.74041	SlogP: 1.4795	Reactive groups: 0

Topological Properties
Globularity: 0.0754484	Sterimol/B1: 2.51859	Sterimol/B2: 2.76959	Sterimol/B3: 3.5844
Sterimol/B4: 6.03155	Sterimol/L: 11.7324

Surface and Volume Properties
Accessible surface: 374.754	Positive charged surface: 169.049	Negative charged surface: 201.043	Volume: 174
Hydrophobic surface: 220.152	Hydrophilic surface: 154.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02311310
NCID-ZINC01676045