MMsINC Database Search


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MMsINC code: MMs00271567

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S₂

SMILES:

S1\C(=C/c2ccc(OC)cc2)\C(=O)N(CCC(=O)Nc2ccccc2O)C1=S

InChI:

InChI=1/C20H18N2O4S2/c1-26-14-8-6-13(7-9-14)12-17-19(25)22(20(27)28-17)11-10-18(24)21-15-4-2-3-5-16(15)23/h2-9,12,23H,10-11H2,1H3,(H,21,24)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8929 kcal/mol

Physical Properties
Molecular Weight: 414.506 g/mol	logS: -5.80473	SlogP: 3.6308	Reactive groups: 0

Topological Properties
Globularity: 0.0377881	Sterimol/B1: 3.81398	Sterimol/B2: 3.89373	Sterimol/B3: 4.15591
Sterimol/B4: 5.39559	Sterimol/L: 22.4483

Surface and Volume Properties
Accessible surface: 675.016	Positive charged surface: 379.162	Negative charged surface: 295.854	Volume: 368.875
Hydrophobic surface: 452.443	Hydrophilic surface: 222.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.