MMsINC Database Search


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MMsINC code: MMs02935607

Type: Neutral
Formula: C₁₈H₂₃NO₃S₂

SMILES:

S(=O)(=O)(NCCSCc1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C18H23NO3S2/c1-3-22-17-8-10-18(11-9-17)24(20,21)19-12-13-23-14-16-6-4-15(2)5-7-16/h4-11,19H,3,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2396 kcal/mol

Physical Properties
Molecular Weight: 365.518 g/mol	logS: -4.83415	SlogP: 3.87182	Reactive groups: 0

Topological Properties
Globularity: 0.0435596	Sterimol/B1: 2.34925	Sterimol/B2: 3.44411	Sterimol/B3: 4.12488
Sterimol/B4: 9.9144	Sterimol/L: 19.4613

Surface and Volume Properties
Accessible surface: 670.592	Positive charged surface: 405.49	Negative charged surface: 265.103	Volume: 346.25
Hydrophobic surface: 522.181	Hydrophilic surface: 148.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.