MMsINC Database Search


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MMsINC code: MMs03570814

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7085 kcal/mol

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

Topological Properties
Globularity: 0.0670748	Sterimol/B1: 2.09855	Sterimol/B2: 3.47998	Sterimol/B3: 4.93631
Sterimol/B4: 6.15806	Sterimol/L: 15.562

Surface and Volume Properties
Accessible surface: 532.151	Positive charged surface: 298.345	Negative charged surface: 233.806	Volume: 273.5
Hydrophobic surface: 349.132	Hydrophilic surface: 183.019

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:

MMs03570813
PUBCHEM-ZINC06159710