MMsINC Database Search


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MMsINC code: MMs01327511

Type: Neutral
Formula: C₁₈H₁₉NO₃S₂

SMILES:

s1cccc1/C(=C/c1sccc1)/C(OCC(=O)N1CCCCC1)=O

InChI:

InChI=1/C18H19NO3S2/c20-17(19-8-2-1-3-9-19)13-22-18(21)15(16-7-5-11-24-16)12-14-6-4-10-23-14/h4-7,10-12H,1-3,8-9,13H2/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0403 kcal/mol

Physical Properties
Molecular Weight: 361.486 g/mol	logS: -4.48399	SlogP: 3.9059	Reactive groups: 0

Topological Properties
Globularity: 0.0537123	Sterimol/B1: 2.57663	Sterimol/B2: 3.01227	Sterimol/B3: 3.88223
Sterimol/B4: 10.647	Sterimol/L: 14.8075

Surface and Volume Properties
Accessible surface: 617.51	Positive charged surface: 363.764	Negative charged surface: 253.746	Volume: 334.625
Hydrophobic surface: 567.742	Hydrophilic surface: 49.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.