MMsINC Database Search


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MMsINC code: MMs02349319

Type: Neutral
Formula: C₁₇H₁₈O₃S

SMILES:

S1(OC(CC(C1C)c1ccccc1)c1ccccc1)(=O)=O

InChI:

InChI=1/C17H18O3S/c1-13-16(14-8-4-2-5-9-14)12-17(20-21(13,18)19)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3/t13-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1178 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -4.10592	SlogP: 3.7456	Reactive groups: 0

Topological Properties
Globularity: 0.116164	Sterimol/B1: 2.28583	Sterimol/B2: 2.97086	Sterimol/B3: 4.76501
Sterimol/B4: 8.53241	Sterimol/L: 13.6627

Surface and Volume Properties
Accessible surface: 490.474	Positive charged surface: 254.444	Negative charged surface: 236.03	Volume: 276.875
Hydrophobic surface: 408.631	Hydrophilic surface: 81.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.