MMsINC Database Search


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MMsINC code: MMs00276219

Type: Neutral
Formula: C₁₅H₁₇NO₃S₂

SMILES:

S1\C(=C\c2ccccc2OC)\C(=O)N(CCCOC)C1=S

InChI:

InChI=1/C15H17NO3S2/c1-18-9-5-8-16-14(17)13(21-15(16)20)10-11-6-3-4-7-12(11)19-2/h3-4,6-7,10H,5,8-9H2,1-2H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0777 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -4.63274	SlogP: 2.9329	Reactive groups: 0

Topological Properties
Globularity: 0.024256	Sterimol/B1: 2.33895	Sterimol/B2: 3.95297	Sterimol/B3: 4.10571
Sterimol/B4: 6.85808	Sterimol/L: 17.2757

Surface and Volume Properties
Accessible surface: 565.016	Positive charged surface: 361.772	Negative charged surface: 203.244	Volume: 294.75
Hydrophobic surface: 425.157	Hydrophilic surface: 139.859

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.