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MMsINC code: MMs02324458

Type: Neutral
Formula: C₁₆H₁₄O₃S

SMILES:

S1(=O)c2c(cc(cc2)CCCC(O)=O)-c2c1cccc2

InChI:

InChI=1/C16H14O3S/c17-16(18)7-3-4-11-8-9-15-13(10-11)12-5-1-2-6-14(12)20(15)19/h1-2,5-6,8-10H,3-4,7H2,(H,17,18)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4743 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -4.7078	SlogP: 3.24097	Reactive groups: 0

Topological Properties
Globularity: 0.0464851	Sterimol/B1: 2.52554	Sterimol/B2: 3.05315	Sterimol/B3: 3.89571
Sterimol/B4: 7.50531	Sterimol/L: 15.8065

Surface and Volume Properties
Accessible surface: 511.172	Positive charged surface: 289.963	Negative charged surface: 210.095	Volume: 262.125
Hydrophobic surface: 351.64	Hydrophilic surface: 159.532

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

MMs02324459
NCID-ZINC01692859