MMsINC Database Search


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MMsINC code: MMs02884898

Type: Neutral
Formula: C₁₄H₁₀N₂O₂S

SMILES:

S1\C(=C/c2n(ccc2)-c2ccccc2)\C(=O)NC1=O

InChI:

InChI=1/C14H10N2O2S/c17-13-12(19-14(18)15-13)9-11-7-4-8-16(11)10-5-2-1-3-6-10/h1-9H,(H,15,17,18)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6362 kcal/mol

Physical Properties
Molecular Weight: 270.312 g/mol	logS: -3.40467	SlogP: 2.8012	Reactive groups: 0

Topological Properties
Globularity: 0.0592553	Sterimol/B1: 2.94391	Sterimol/B2: 3.14277	Sterimol/B3: 3.35275
Sterimol/B4: 7.24981	Sterimol/L: 14.1439

Surface and Volume Properties
Accessible surface: 461.334	Positive charged surface: 211.579	Negative charged surface: 249.755	Volume: 238.875
Hydrophobic surface: 281.629	Hydrophilic surface: 179.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.