MMsINC Database Search


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MMsINC code: MMs01977698

Type: Neutral
Formula: C₁₈H₁₈O₃S

SMILES:

S(CC(=O)c1c(cc(cc1C)C)C)c1ccccc1C(O)=O

InChI:

InChI=1/C18H18O3S/c1-11-8-12(2)17(13(3)9-11)15(19)10-22-16-7-5-4-6-14(16)18(20)21/h4-9H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4636 kcal/mol

Physical Properties
Molecular Weight: 314.405 g/mol	logS: -5.89669	SlogP: 4.28506	Reactive groups: 0

Topological Properties
Globularity: 0.110202	Sterimol/B1: 3.02763	Sterimol/B2: 3.54786	Sterimol/B3: 4.95006
Sterimol/B4: 5.14469	Sterimol/L: 16.3766

Surface and Volume Properties
Accessible surface: 558.89	Positive charged surface: 305.992	Negative charged surface: 252.899	Volume: 301.75
Hydrophobic surface: 428.405	Hydrophilic surface: 130.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01977699
IFLAB-ZINC00240053