MMsINC Database Search


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MMsINC code: MMs02550089

Type: Neutral
Formula: C₉H₉ClO₃S

SMILES:

Clc1sc(cc1)C(=O)CCCC(O)=O

InChI:

InChI=1/C9H9ClO3S/c10-8-5-4-7(14-8)6(11)2-1-3-9(12)13/h4-5H,1-3H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0894 kcal/mol

Physical Properties
Molecular Weight: 232.687 g/mol	logS: -2.50346	SlogP: 2.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0180496	Sterimol/B1: 2.37411	Sterimol/B2: 2.37641	Sterimol/B3: 2.57372
Sterimol/B4: 5.19499	Sterimol/L: 15.078

Surface and Volume Properties
Accessible surface: 418.181	Positive charged surface: 187.226	Negative charged surface: 230.955	Volume: 194.375
Hydrophobic surface: 288.576	Hydrophilic surface: 129.605

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

MMs02550090
OAKWOOD-ZINC04253768