MMsINC Database Search


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MMsINC code: MMs02124816

Type: Neutral
Formula: C₁₈H₂₁ClO₂S

SMILES:

ClC=1C=CC2SC(CC(OCc3cc(OC)ccc3)C2C=1)C

InChI:

InChI=1/C18H21ClO2S/c1-12-8-17(16-10-14(19)6-7-18(16)22-12)21-11-13-4-3-5-15(9-13)20-2/h3-7,9-10,12,16-18H,8,11H2,1-2H3/t12-,16+,17+,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5407 kcal/mol

Physical Properties
Molecular Weight: 336.883 g/mol	logS: -4.96895	SlogP: 5.1584	Reactive groups: 0

Topological Properties
Globularity: 0.0887913	Sterimol/B1: 2.36903	Sterimol/B2: 3.69825	Sterimol/B3: 5.14264
Sterimol/B4: 8.28288	Sterimol/L: 15.2251

Surface and Volume Properties
Accessible surface: 591.308	Positive charged surface: 361.574	Negative charged surface: 229.733	Volume: 320.75
Hydrophobic surface: 507.013	Hydrophilic surface: 84.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.