MMsINC Database Search


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MMsINC code: MMs02235505

Type: Neutral
Formula: C₁₁H₁₄O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)CCC(OC)=O

InChI:

InChI=1/C11H14O4S/c1-15-11(12)7-8-16(13,14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3672 kcal/mol

Physical Properties
Molecular Weight: 242.295 g/mol	logS: -1.7597	SlogP: 1.4309	Reactive groups: 1

Topological Properties
Globularity: 0.042305	Sterimol/B1: 2.90052	Sterimol/B2: 3.12682	Sterimol/B3: 3.61802
Sterimol/B4: 3.61901	Sterimol/L: 16.4364

Surface and Volume Properties
Accessible surface: 464.025	Positive charged surface: 291.267	Negative charged surface: 172.758	Volume: 219.625
Hydrophobic surface: 367.689	Hydrophilic surface: 96.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.