MMsINC Database Search


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MMsINC code: MMs02580226

Type: Ionized
Formula: C₁₆H₂₄NO₄S-

SMILES:

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

InChI:

InChI=1/C16H25NO4S/c1-11(2)10-14(15(18)19)17-22(20,21)13-8-6-12(7-9-13)16(3,4)5/h6-9,11,14,17H,10H2,1-5H3,(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7204 kcal/mol

Physical Properties
Molecular Weight: 326.437 g/mol	logS: -5.05815	SlogP: 1.427	Reactive groups: 0

Topological Properties
Globularity: 0.100805	Sterimol/B1: 3.73593	Sterimol/B2: 4.19765	Sterimol/B3: 4.24102
Sterimol/B4: 4.98167	Sterimol/L: 16.2147

Surface and Volume Properties
Accessible surface: 557.54	Positive charged surface: 326.77	Negative charged surface: 230.77	Volume: 314.875
Hydrophobic surface: 346	Hydrophilic surface: 211.54

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

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Parent related molecule:

MMs02580225
OTAVA-ZINC02861044