MMsINC Database Search


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MMsINC code: MMs02207005

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(NC(=O)c1ccccc1)(=NC(=O)c1ccccc1)C=C(C)C

InChI:

InChI=1/C18H18N2O2S/c1-14(2)13-23(19-17(21)15-9-5-3-6-10-15)20-18(22)16-11-7-4-8-12-16/h3-13H,1-2H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0432 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.87809	SlogP: 4.0025	Reactive groups: 0

Topological Properties
Globularity: 0.0892564	Sterimol/B1: 2.44169	Sterimol/B2: 3.06199	Sterimol/B3: 4.56619
Sterimol/B4: 10.0021	Sterimol/L: 15.1587

Surface and Volume Properties
Accessible surface: 578.817	Positive charged surface: 324.536	Negative charged surface: 254.28	Volume: 313.5
Hydrophobic surface: 501.722	Hydrophilic surface: 77.095

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