MMsINC Database Search


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MMsINC code: MMs02312508

Type: Ionized
Formula: C₁₄H₁₈NO₃S-

SMILES:

S(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C14H19NO3S/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7101 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -4.39456	SlogP: 2.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0670643	Sterimol/B1: 2.48925	Sterimol/B2: 2.67435	Sterimol/B3: 4.35974
Sterimol/B4: 7.14968	Sterimol/L: 15.5673

Surface and Volume Properties
Accessible surface: 536.965	Positive charged surface: 302.195	Negative charged surface: 234.77	Volume: 273.875
Hydrophobic surface: 349.339	Hydrophilic surface: 187.626

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02312507
NCID-ZINC01677523