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MMsINC code: MMs02706282

Type: Ionized
Formula: C₁₈H₁₇N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C18H18N2O3S/c1-11(2)12-3-5-13(6-4-12)16(21)20-18(24)19-15-9-7-14(8-10-15)17(22)23/h3-11H,1-2H3,(H,22,23)(H2,19,20,21,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2732 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -6.55257	SlogP: 2.3003	Reactive groups: 0

Topological Properties
Globularity: 0.0287284	Sterimol/B1: 2.3809	Sterimol/B2: 2.42815	Sterimol/B3: 4.52163
Sterimol/B4: 7.09289	Sterimol/L: 19.7164

Surface and Volume Properties
Accessible surface: 615.784	Positive charged surface: 312.232	Negative charged surface: 303.552	Volume: 322.125
Hydrophobic surface: 369.637	Hydrophilic surface: 246.147

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:

MMs02706281
PUBCHEM-ZINC00570114