MMsINC Database Search


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MMsINC code: MMs02706283

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H16N2O3S/c1-10-3-4-13(9-11(10)2)15(20)19-17(23)18-14-7-5-12(6-8-14)16(21)22/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.702 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -5.7356	SlogP: 3.12844	Reactive groups: 0

Topological Properties
Globularity: 0.0140718	Sterimol/B1: 2.4253	Sterimol/B2: 3.08088	Sterimol/B3: 3.24808
Sterimol/B4: 5.16641	Sterimol/L: 18.9044

Surface and Volume Properties
Accessible surface: 569.189	Positive charged surface: 311.071	Negative charged surface: 258.118	Volume: 302.125
Hydrophobic surface: 366.211	Hydrophilic surface: 202.978

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02706284
PUBCHEM-ZINC00570115