MMsINC Database Search


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MMsINC code: MMs03241381

Type: Ionized
Formula: C₁₄H₁₄NO₃S-

SMILES:

S(=O)(=O)([O-])C(Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C14H15NO3S/c1-11-7-9-13(10-8-11)15-14(19(16,17)18)12-5-3-2-4-6-12/h2-10,14-15H,1H3,(H,16,17,18)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.848 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.39596	SlogP: 2.74642	Reactive groups: 0

Topological Properties
Globularity: 0.11543	Sterimol/B1: 3.0364	Sterimol/B2: 3.67697	Sterimol/B3: 4.35192
Sterimol/B4: 5.65108	Sterimol/L: 14.6392

Surface and Volume Properties
Accessible surface: 490.622	Positive charged surface: 235.299	Negative charged surface: 255.323	Volume: 254.375
Hydrophobic surface: 385.017	Hydrophilic surface: 105.605

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

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:

MMs03241380
PUBCHEM-ZINC05330812