MMsINC Database Search


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MMsINC code: MMs00231147

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S₂

SMILES:

S1\C(=C\c2ccc(cc2)C)\C(=O)N(CCC(=O)N2CCOCC2)C1=S

InChI:

InChI=1/C18H20N2O3S2/c1-13-2-4-14(5-3-13)12-15-17(22)20(18(24)25-15)7-6-16(21)19-8-10-23-11-9-19/h2-5,12H,6-11H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3733 kcal/mol

Physical Properties
Molecular Weight: 376.501 g/mol	logS: -4.95185	SlogP: 2.44512	Reactive groups: 0

Topological Properties
Globularity: 0.099017	Sterimol/B1: 2.14686	Sterimol/B2: 3.18707	Sterimol/B3: 4.96617
Sterimol/B4: 10.1053	Sterimol/L: 15.5901

Surface and Volume Properties
Accessible surface: 630.345	Positive charged surface: 377.314	Negative charged surface: 253.03	Volume: 342.625
Hydrophobic surface: 458.935	Hydrophilic surface: 171.41

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.