MMsINC Database Search


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MMsINC code: MMs01564962

Type: Neutral
Formula: C₂₀H₂₃NO₃S₂

SMILES:

s1cccc1/C(=C/c1sccc1)/C(OC(C(=O)N1CCC(CC1)C)C)=O

InChI:

InChI=1/C20H23NO3S2/c1-14-7-9-21(10-8-14)19(22)15(2)24-20(23)17(18-6-4-12-26-18)13-16-5-3-11-25-16/h3-6,11-15H,7-10H2,1-2H3/b17-13+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.748 kcal/mol

Physical Properties
Molecular Weight: 389.54 g/mol	logS: -5.32642	SlogP: 4.5404	Reactive groups: 0

Topological Properties
Globularity: 0.072656	Sterimol/B1: 2.38856	Sterimol/B2: 4.00692	Sterimol/B3: 6.06293
Sterimol/B4: 6.13865	Sterimol/L: 18.4998

Surface and Volume Properties
Accessible surface: 644.22	Positive charged surface: 385.001	Negative charged surface: 259.219	Volume: 365.25
Hydrophobic surface: 549.767	Hydrophilic surface: 94.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.