MMsINC Database Search


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MMsINC code: MMs01079030

Type: Ionized
Formula: C₇H₈NO₃S-

SMILES:

S(=O)(=O)([O-])CNc1ccccc1

InChI:

InChI=1/C7H9NO3S/c9-12(10,11)6-8-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,9,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2684 kcal/mol

Physical Properties
Molecular Weight: 186.211 g/mol	logS: -0.97891	SlogP: 0.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0693724	Sterimol/B1: 2.93944	Sterimol/B2: 3.21968	Sterimol/B3: 3.42809
Sterimol/B4: 4.41899	Sterimol/L: 11.6402

Surface and Volume Properties
Accessible surface: 354.121	Positive charged surface: 161.986	Negative charged surface: 192.134	Volume: 156.75
Hydrophobic surface: 216.52	Hydrophilic surface: 137.601

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:

MMs01079029
CHEMSTAR-ZINC01688380