MMsINC Database Search


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MMsINC code: MMs00484361

Type: Ionized
Formula: C₁₉H₂₈NO₅S-

SMILES:

S(Cc1ccc(OC)cc1)CC(C(NC(OC(C)(C)C)=O)C(=O)[O-])(C)C

InChI:

InChI=1/C19H29NO5S/c1-18(2,3)25-17(23)20-15(16(21)22)19(4,5)12-26-11-13-7-9-14(24-6)10-8-13/h7-10,15H,11-12H2,1-6H3,(H,20,23)(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6681 kcal/mol

Physical Properties
Molecular Weight: 382.501 g/mol	logS: -4.49332	SlogP: 2.8642	Reactive groups: 0

Topological Properties
Globularity: 0.0434337	Sterimol/B1: 2.34447	Sterimol/B2: 3.54188	Sterimol/B3: 5.08529
Sterimol/B4: 6.25653	Sterimol/L: 21.3908

Surface and Volume Properties
Accessible surface: 686.457	Positive charged surface: 450.283	Negative charged surface: 236.175	Volume: 376.25
Hydrophobic surface: 478.627	Hydrophilic surface: 207.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00484360
BACHEM-ZINC02567742