MMsINC Database Search


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MMsINC code: MMs01772401

Type: Neutral
Formula: C₁₈H₁₉NO₂S₂

SMILES:

S1\C(=C\C2=Cc3c(OC2C)cccc3)\C(=O)N(CCCC)C1=S

InChI:

InChI=1/C18H19NO2S2/c1-3-4-9-19-17(20)16(23-18(19)22)11-14-10-13-7-5-6-8-15(13)21-12(14)2/h5-8,10-12H,3-4,9H2,1-2H3/b16-11-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0048 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -6.32399	SlogP: 4.3952	Reactive groups: 0

Topological Properties
Globularity: 0.0510863	Sterimol/B1: 2.42693	Sterimol/B2: 3.99619	Sterimol/B3: 5.39309
Sterimol/B4: 6.00779	Sterimol/L: 18.3567

Surface and Volume Properties
Accessible surface: 595.378	Positive charged surface: 337.657	Negative charged surface: 257.721	Volume: 325.25
Hydrophobic surface: 409.597	Hydrophilic surface: 185.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.