MMsINC Database Search


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MMsINC code: MMs02775494

Type: Ionized
Formula: C₁₇H₁₅N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)CCc1ccccc1

InChI:

InChI=1/C17H16N2O3S/c20-15(10-9-12-5-2-1-3-6-12)19-17(23)18-14-8-4-7-13(11-14)16(21)22/h1-8,11H,9-10H2,(H,21,22)(H2,18,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9044 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.9916	SlogP: 1.49587	Reactive groups: 0

Topological Properties
Globularity: 0.0681695	Sterimol/B1: 2.47032	Sterimol/B2: 3.69127	Sterimol/B3: 4.70647
Sterimol/B4: 6.31973	Sterimol/L: 17.6253

Surface and Volume Properties
Accessible surface: 598.208	Positive charged surface: 290.357	Negative charged surface: 307.85	Volume: 305.625
Hydrophobic surface: 383.509	Hydrophilic surface: 214.699

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

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Parent related molecule:

MMs02775493
PUBCHEM-ZINC01126123