MMsINC Database Search


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MMsINC code: MMs00233237

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S₂

SMILES:

S1\C(=C/c2ccc(N(C)C)cc2)\C(=O)N(c2ccccc2OC)C1=S

InChI:

InChI=1/C19H18N2O2S2/c1-20(2)14-10-8-13(9-11-14)12-17-18(22)21(19(24)25-17)15-6-4-5-7-16(15)23-3/h4-12H,1-3H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.982 kcal/mol

Physical Properties
Molecular Weight: 370.497 g/mol	logS: -6.0396	SlogP: 4.167	Reactive groups: 0

Topological Properties
Globularity: 0.0535786	Sterimol/B1: 3.41135	Sterimol/B2: 3.55082	Sterimol/B3: 5.17755
Sterimol/B4: 5.54677	Sterimol/L: 18.6918

Surface and Volume Properties
Accessible surface: 619.376	Positive charged surface: 384.774	Negative charged surface: 234.602	Volume: 342.875
Hydrophobic surface: 493.63	Hydrophilic surface: 125.746

Pharmacophoric Properties
Hydrogen bond donors: 0	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.