MMsINC Database Search


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MMsINC code: MMs01352470

Type: Tautomer
Formula: C₁₆H₂₃NO₃S

SMILES:

S(CCC(NC(=O)c1ccc(cc1)C(C)(C)C)C(O)=O)C

InChI:

InChI=1/C16H23NO3S/c1-16(2,3)12-7-5-11(6-8-12)14(18)17-13(15(19)20)9-10-21-4/h5-8,13H,9-10H2,1-4H3,(H,17,18)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7375 kcal/mol

Physical Properties
Molecular Weight: 309.43 g/mol	logS: -4.74008	SlogP: 2.9202	Reactive groups: 0

Topological Properties
Globularity: 0.0742649	Sterimol/B1: 3.40463	Sterimol/B2: 4.03934	Sterimol/B3: 4.71299
Sterimol/B4: 6.75149	Sterimol/L: 15.3659

Surface and Volume Properties
Accessible surface: 583.074	Positive charged surface: 346.334	Negative charged surface: 236.74	Volume: 307.875
Hydrophobic surface: 375.004	Hydrophilic surface: 208.07

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

MMs01352469
ENAMINE-ZINC03289528