MMsINC Database Search


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MMsINC code: MMs02559326

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S₂

SMILES:

S1\C(=C\c2ccc(cc2)C)\C(=O)N(CC(=O)Nc2ccccc2O)C1=S

InChI:

InChI=1/C19H16N2O3S2/c1-12-6-8-13(9-7-12)10-16-18(24)21(19(25)26-16)11-17(23)20-14-4-2-3-5-15(14)22/h2-10,22H,11H2,1H3,(H,20,23)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.012 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -6.34635	SlogP: 3.54052	Reactive groups: 0

Topological Properties
Globularity: 0.108826	Sterimol/B1: 2.09085	Sterimol/B2: 3.46731	Sterimol/B3: 4.5905
Sterimol/B4: 9.63897	Sterimol/L: 16.2908

Surface and Volume Properties
Accessible surface: 630.71	Positive charged surface: 322.612	Negative charged surface: 308.098	Volume: 342
Hydrophobic surface: 422.463	Hydrophilic surface: 208.247

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.