MMsINC Database Search


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MMsINC code: MMs00449951

Type: Ionized
Formula: C₁₄H₁₉N₂O₄S-

SMILES:

S(CCC(NC(=O)NCc1ccccc1OC)C(=O)[O-])C

InChI:

InChI=1/C14H20N2O4S/c1-20-12-6-4-3-5-10(12)9-15-14(19)16-11(13(17)18)7-8-21-2/h3-6,11H,7-9H2,1-2H3,(H,17,18)(H2,15,16,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4127 kcal/mol

Physical Properties
Molecular Weight: 311.382 g/mol	logS: -2.87255	SlogP: 0.6324	Reactive groups: 1

Topological Properties
Globularity: 0.087447	Sterimol/B1: 2.52942	Sterimol/B2: 2.57391	Sterimol/B3: 4.95768
Sterimol/B4: 8.30825	Sterimol/L: 15.156

Surface and Volume Properties
Accessible surface: 582.831	Positive charged surface: 360.616	Negative charged surface: 222.215	Volume: 293.75
Hydrophobic surface: 400.07	Hydrophilic surface: 182.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00449950
AURORAFEINCHEMIE-ZINC02102403