MMsINC Database Search


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MMsINC code: MMs02362317

Type: Ionized
Formula: C₁₂H₁₄NO₃S-

SMILES:

S(C(C(=O)[O-])c1ccccc1)C(CC)C(=O)N

InChI:

InChI=1/C12H15NO3S/c1-2-9(11(13)14)17-10(12(15)16)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3,(H2,13,14)(H,15,16)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6815 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -3.41415	SlogP: 0.5702	Reactive groups: 0

Topological Properties
Globularity: 0.123685	Sterimol/B1: 2.6155	Sterimol/B2: 2.91811	Sterimol/B3: 5.09865
Sterimol/B4: 6.34272	Sterimol/L: 13.3832

Surface and Volume Properties
Accessible surface: 464.465	Positive charged surface: 245.831	Negative charged surface: 218.633	Volume: 237
Hydrophobic surface: 270.785	Hydrophilic surface: 193.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02362316
NCID-ZINC01751565