MMsINC Database Search


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MMsINC code: MMs02588953

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S₂

SMILES:

S1\C(=C/C(=C\c2ccccc2)/C)\C(=O)N(CCC(=O)N2CCOCC2)C1=S

InChI:

InChI=1/C20H22N2O3S2/c1-15(13-16-5-3-2-4-6-16)14-17-19(24)22(20(26)27-17)8-7-18(23)21-9-11-25-12-10-21/h2-6,13-14H,7-12H2,1H3/b15-13+,17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.965 kcal/mol

Physical Properties
Molecular Weight: 402.539 g/mol	logS: -5.6276	SlogP: 3.083	Reactive groups: 0

Topological Properties
Globularity: 0.0370518	Sterimol/B1: 2.99726	Sterimol/B2: 4.57531	Sterimol/B3: 5.02712
Sterimol/B4: 5.2045	Sterimol/L: 20.9536

Surface and Volume Properties
Accessible surface: 660.563	Positive charged surface: 392.007	Negative charged surface: 268.556	Volume: 371.75
Hydrophobic surface: 491.626	Hydrophilic surface: 168.937

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.