MMsINC Database Search


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MMsINC code: MMs00684664

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S₂

SMILES:

S1\C(=C/c2c3c(n(c2)CCOc2cc(ccc2)C)cccc3)\C(=O)N(C)C1=S

InChI:

InChI=1/C22H20N2O2S2/c1-15-6-5-7-17(12-15)26-11-10-24-14-16(18-8-3-4-9-19(18)24)13-20-21(25)23(2)22(27)28-20/h3-9,12-14H,10-11H2,1-2H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3086 kcal/mol

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -6.7405	SlogP: 5.12612	Reactive groups: 0

Topological Properties
Globularity: 0.0548611	Sterimol/B1: 3.24077	Sterimol/B2: 5.00411	Sterimol/B3: 5.06551
Sterimol/B4: 9.11044	Sterimol/L: 19.1428

Surface and Volume Properties
Accessible surface: 687.564	Positive charged surface: 368.208	Negative charged surface: 313.936	Volume: 381.25
Hydrophobic surface: 533.1	Hydrophilic surface: 154.464

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.