MMsINC Database Search


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MMsINC code: MMs02780137

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)c1ccc(NC=O)cc1

InChI:

InChI=1/C14H14N2O3S/c1-11-2-4-13(5-3-11)16-20(18,19)14-8-6-12(7-9-14)15-10-17/h2-10,16H,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7316 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -3.61901	SlogP: 2.36412	Reactive groups: 0

Topological Properties
Globularity: 0.160519	Sterimol/B1: 2.32684	Sterimol/B2: 3.6136	Sterimol/B3: 4.14058
Sterimol/B4: 8.02433	Sterimol/L: 13.4341

Surface and Volume Properties
Accessible surface: 494.822	Positive charged surface: 286.378	Negative charged surface: 208.444	Volume: 258.375
Hydrophobic surface: 332.831	Hydrophilic surface: 161.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.