MMsINC Database Search


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MMsINC code: MMs01988510

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)=101.97 kcal/mol

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

Topological Properties
Globularity: 0.061737	Sterimol/B1: 2.50307	Sterimol/B2: 3.84279	Sterimol/B3: 4.07222
Sterimol/B4: 10.7232	Sterimol/L: 18.0567

Surface and Volume Properties
Accessible surface: 676.905	Positive charged surface: 382.752	Negative charged surface: 294.153	Volume: 367.875
Hydrophobic surface: 456.414	Hydrophilic surface: 220.491

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.