MMsINC Database Search


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MMsINC code: MMs02879905

Type: Ionized
Formula: C₈H₁₀NO₃S-

SMILES:

S(=O)(=O)([O-])CCNc1ccccc1

InChI:

InChI=1/C8H11NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3379 kcal/mol

Physical Properties
Molecular Weight: 200.238 g/mol	logS: -1.27341	SlogP: 0.6437	Reactive groups: 0

Topological Properties
Globularity: 0.031059	Sterimol/B1: 3.04129	Sterimol/B2: 3.0439	Sterimol/B3: 3.50537
Sterimol/B4: 4.26787	Sterimol/L: 13.3563

Surface and Volume Properties
Accessible surface: 384.417	Positive charged surface: 178.552	Negative charged surface: 205.865	Volume: 172.25
Hydrophobic surface: 250.816	Hydrophilic surface: 133.601

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:

MMs02879904
PUBCHEM-ZINC02170599