MMsINC Database Search


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MMsINC code: MMs03005034

Type: Neutral
Formula: C₁₁H₁₆O₃S

SMILES:

S(Cc1cc(oc1C)C(O)=O)CCCC

InChI:

InChI=1/C11H16O3S/c1-3-4-5-15-7-9-6-10(11(12)13)14-8(9)2/h6H,3-5,7H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8146 kcal/mol

Physical Properties
Molecular Weight: 228.312 g/mol	logS: -3.42888	SlogP: 3.58592	Reactive groups: 0

Topological Properties
Globularity: 0.04904	Sterimol/B1: 2.32668	Sterimol/B2: 3.88075	Sterimol/B3: 4.06049
Sterimol/B4: 5.24654	Sterimol/L: 16.5503

Surface and Volume Properties
Accessible surface: 481.459	Positive charged surface: 311.268	Negative charged surface: 170.19	Volume: 223
Hydrophobic surface: 309.853	Hydrophilic surface: 171.606

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

MMs03005035
PUBCHEM-ZINC03173051