MMsINC Database Search


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MMsINC code: MMs01840629

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N(CN2CCOCC2)C1=S

InChI:

InChI=1/C19H18N2O3S2/c22-18-17(26-19(25)21(18)13-20-8-10-23-11-9-20)12-15-6-7-16(24-15)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1786 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -6.27957	SlogP: 3.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0402383	Sterimol/B1: 2.73654	Sterimol/B2: 3.71091	Sterimol/B3: 4.01185
Sterimol/B4: 7.71151	Sterimol/L: 18.6805

Surface and Volume Properties
Accessible surface: 620.049	Positive charged surface: 359.615	Negative charged surface: 260.434	Volume: 346.5
Hydrophobic surface: 481.542	Hydrophilic surface: 138.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.