MMsINC Database Search


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MMsINC code: MMs00727776

Type: Ionized
Formula: C₁₄H₁₈NO₃S-

SMILES:

S(CCC(NC(=O)c1ccc(cc1)CC)C(=O)[O-])C

InChI:

InChI=1/C14H19NO3S/c1-3-10-4-6-11(7-5-10)13(16)15-12(14(17)18)8-9-19-2/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5538 kcal/mol

Physical Properties
Molecular Weight: 280.368 g/mol	logS: -3.97009	SlogP: 0.85037	Reactive groups: 0

Topological Properties
Globularity: 0.0838113	Sterimol/B1: 2.60695	Sterimol/B2: 4.31429	Sterimol/B3: 4.77353
Sterimol/B4: 6.75382	Sterimol/L: 14.8538

Surface and Volume Properties
Accessible surface: 537.651	Positive charged surface: 298.992	Negative charged surface: 238.66	Volume: 273.125
Hydrophobic surface: 362.461	Hydrophilic surface: 175.19

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:

MMs00727775
CHEMBRIDGE-ZINC02857453