MMsINC Database Search


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MMsINC code: MMs02493442

Type: Neutral
Formula: C₁₄H₁₇NO₄S

SMILES:

S1C(C)(C)C(NC1c1ccccc1C(O)=O)CC(O)=O

InChI:

InChI=1/C14H17NO4S/c1-14(2)10(7-11(16)17)15-12(20-14)8-5-3-4-6-9(8)13(18)19/h3-6,10,12,15H,7H2,1-2H3,(H,16,17)(H,18,19)/t10-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2627 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -2.64841	SlogP: 2.4372	Reactive groups: 0

Topological Properties
Globularity: 0.118416	Sterimol/B1: 2.34307	Sterimol/B2: 3.34259	Sterimol/B3: 4.13185
Sterimol/B4: 7.63434	Sterimol/L: 12.3783

Surface and Volume Properties
Accessible surface: 490.906	Positive charged surface: 290.544	Negative charged surface: 200.362	Volume: 266.375
Hydrophobic surface: 260.195	Hydrophilic surface: 230.711

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02493443
NCID-ZINC05742396