MMsINC Database Search


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MMsINC code: MMs03321729

Type: Ionized
Formula: C₉H₁₁N₂O₄S-

SMILES:

S(=O)(=O)([O-])CCNC(=O)Nc1ccccc1

InChI:

InChI=1/C9H12N2O4S/c12-9(10-6-7-16(13,14)15)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11,12)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.93342 kcal/mol

Physical Properties
Molecular Weight: 243.263 g/mol	logS: -1.52026	SlogP: 0.3533	Reactive groups: 0

Topological Properties
Globularity: 0.0340369	Sterimol/B1: 3.10267	Sterimol/B2: 3.29291	Sterimol/B3: 3.48427
Sterimol/B4: 4.28538	Sterimol/L: 14.8653

Surface and Volume Properties
Accessible surface: 443.15	Positive charged surface: 216.668	Negative charged surface: 226.481	Volume: 203.25
Hydrophobic surface: 260.473	Hydrophilic surface: 182.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03321728
PUBCHEM-ZINC05603964