MMsINC Database Search


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MMsINC code: MMs02299286

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S(CCC)c1ccccc1C(O)=O

InChI:

InChI=1/C10H12O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8377 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.90466	SlogP: 2.8869	Reactive groups: 0

Topological Properties
Globularity: 0.0210155	Sterimol/B1: 2.37752	Sterimol/B2: 2.37974	Sterimol/B3: 4.68996
Sterimol/B4: 4.70342	Sterimol/L: 12.5262

Surface and Volume Properties
Accessible surface: 402.109	Positive charged surface: 246.393	Negative charged surface: 155.715	Volume: 188.5
Hydrophobic surface: 266.811	Hydrophilic surface: 135.298

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02299287
NCID-ZINC01662527