MMsINC Database Search


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MMsINC code: MMs02172268

Type: Ionized
Formula: C₁₅H₁₈NO₃S-

SMILES:

S1C(C)(C)C(N(C(=O)C)C1c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C15H19NO3S/c1-9-5-7-11(8-6-9)13-16(10(2)17)12(14(18)19)15(3,4)20-13/h5-8,12-13H,1-4H3,(H,18,19)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0003 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.83846	SlogP: 1.58152	Reactive groups: 0

Topological Properties
Globularity: 0.156744	Sterimol/B1: 3.11764	Sterimol/B2: 4.13197	Sterimol/B3: 4.57431
Sterimol/B4: 5.6815	Sterimol/L: 13.4788

Surface and Volume Properties
Accessible surface: 500.988	Positive charged surface: 272.767	Negative charged surface: 228.221	Volume: 277.625
Hydrophobic surface: 360.482	Hydrophilic surface: 140.506

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02172267
MAYBRIDGE-ZINC04370901