MMsINC Database Search


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MMsINC code: MMs02172288

Type: Neutral
Formula: C₁₄H₁₇NO₃S

SMILES:

S1C(C)(C)C(N(C(=O)C)C1c1ccccc1)C(O)=O

InChI:

InChI=1/C14H17NO3S/c1-9(16)15-11(13(17)18)14(2,3)19-12(15)10-7-5-4-6-8-10/h4-8,11-12H,1-3H3,(H,17,18)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9052 kcal/mol

Physical Properties
Molecular Weight: 279.36 g/mol	logS: -3.10409	SlogP: 2.6078	Reactive groups: 0

Topological Properties
Globularity: 0.225552	Sterimol/B1: 2.11311	Sterimol/B2: 2.32537	Sterimol/B3: 5.3595
Sterimol/B4: 7.16419	Sterimol/L: 12.456

Surface and Volume Properties
Accessible surface: 464.376	Positive charged surface: 268.985	Negative charged surface: 195.391	Volume: 258.75
Hydrophobic surface: 325.202	Hydrophilic surface: 139.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02172289
MAYBRIDGE-ZINC04371026