MMsINC Database Search


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MMsINC code: MMs00606175

Type: Ionized
Formula: C₁₄H₁₇N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)CC(C)C

InChI:

InChI=1/C14H18N2O3S/c1-8(2)6-12(17)16-14(20)15-11-7-10(13(18)19)5-4-9(11)3/h4-5,7-8H,6H2,1-3H3,(H,18,19)(H2,15,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3366 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -4.68035	SlogP: 1.21762	Reactive groups: 0

Topological Properties
Globularity: 0.0488214	Sterimol/B1: 2.21092	Sterimol/B2: 3.50822	Sterimol/B3: 4.55536
Sterimol/B4: 8.20958	Sterimol/L: 16.3065

Surface and Volume Properties
Accessible surface: 548.829	Positive charged surface: 295.16	Negative charged surface: 253.669	Volume: 278.125
Hydrophobic surface: 314.096	Hydrophilic surface: 234.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00606174
CHEMBRIDGE-ZINC00310396