MMsINC Database Search


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MMsINC code: MMs00702449

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S₂

SMILES:

s1c2cc(OC)ccc2nc1CCCCc1sc2cc(OC)ccc2n1

InChI:

InChI=1/C20H20N2O2S2/c1-23-13-7-9-15-17(11-13)25-19(21-15)5-3-4-6-20-22-16-10-8-14(24-2)12-18(16)26-20/h7-12H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8613 kcal/mol

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -4.78744	SlogP: 5.48854	Reactive groups: 0

Topological Properties
Globularity: 0.0146088	Sterimol/B1: 2.77129	Sterimol/B2: 3.47601	Sterimol/B3: 3.6917
Sterimol/B4: 4.5675	Sterimol/L: 24.7731

Surface and Volume Properties
Accessible surface: 681.643	Positive charged surface: 453.638	Negative charged surface: 228.005	Volume: 357.375
Hydrophobic surface: 622.838	Hydrophilic surface: 58.805

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.