MMsINC Database Search


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MMsINC code: MMs02706123

Type: Ionized
Formula: C₁₆H₁₃N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)Cc1ccccc1

InChI:

InChI=1/C16H14N2O3S/c19-14(10-11-4-2-1-3-5-11)18-16(22)17-13-8-6-12(7-9-13)15(20)21/h1-9H,10H2,(H,20,21)(H2,17,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2489 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -5.10968	SlogP: 1.10577	Reactive groups: 0

Topological Properties
Globularity: 0.0539862	Sterimol/B1: 2.49607	Sterimol/B2: 3.44593	Sterimol/B3: 4.18137
Sterimol/B4: 7.65179	Sterimol/L: 15.8852

Surface and Volume Properties
Accessible surface: 554.179	Positive charged surface: 261.077	Negative charged surface: 293.102	Volume: 287.25
Hydrophobic surface: 351.928	Hydrophilic surface: 202.251

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:

MMs02706122
PUBCHEM-ZINC00569811