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MMsINC code: MMs00606581

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)Cc1ccccc1

InChI:

InChI=1/C17H16N2O3S/c1-11-13(16(21)22)8-5-9-14(11)18-17(23)19-15(20)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(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)=136.885 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -5.0097	SlogP: 2.74889	Reactive groups: 0

Topological Properties
Globularity: 0.050474	Sterimol/B1: 1.969	Sterimol/B2: 3.22754	Sterimol/B3: 4.26989
Sterimol/B4: 6.85127	Sterimol/L: 18.3233

Surface and Volume Properties
Accessible surface: 566.72	Positive charged surface: 328.722	Negative charged surface: 237.998	Volume: 300.5
Hydrophobic surface: 382.682	Hydrophilic surface: 184.038

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

MMs00606582
CHEMBRIDGE-ZINC00311766