MMsINC Database Search


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MMsINC code: MMs00341970

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S1C(CC(=O)Nc2ccccc2)C(=O)N(CC=C)C1=O

InChI:

InChI=1/C14H14N2O3S/c1-2-8-16-13(18)11(20-14(16)19)9-12(17)15-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.553 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -3.61569	SlogP: 2.2652	Reactive groups: 0

Topological Properties
Globularity: 0.0410897	Sterimol/B1: 2.24938	Sterimol/B2: 3.25422	Sterimol/B3: 4.68806
Sterimol/B4: 4.91117	Sterimol/L: 16.8806

Surface and Volume Properties
Accessible surface: 516.926	Positive charged surface: 279.562	Negative charged surface: 237.364	Volume: 263
Hydrophobic surface: 313.564	Hydrophilic surface: 203.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.