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MAYBRIDGE-ZINC01843130

MMsINC code: MMs02158145

Type: Ionized
Formula: C₆H₆NO₃S-

SMILES:

S(=O)(=O)([O-])c1cnccc1C

InChI:

InChI=1/C6H7NO3S/c1-5-2-3-7-4-6(5)11(8,9)10/h2-4H,1H3,(H,8,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7691 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 172.184 g/mol	logS: -0.4088	SlogP: 0.29412	Reactive groups: 0

Topological Properties
Globularity: 0.0858696	Sterimol/B1: 2.28045	Sterimol/B2: 2.97227	Sterimol/B3: 3.11121
Sterimol/B4: 6.1995	Sterimol/L: 9.22678

Surface and Volume Properties
Accessible surface: 313.963	Positive charged surface: 154.253	Negative charged surface: 159.709	Volume: 137.375
Hydrophobic surface: 190.486	Hydrophilic surface: 123.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02158144
MAYBRIDGE-ZINC01843130