MMsINC Database Search


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MMsINC code: MMs02626006

Type: Neutral
Formula: C₁₄H₁₄ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2C)cc1C(OC)=O

InChI:

InChI=1/C14H14ClNO4S/c1-8-12(21-6-5-20-8)13(17)16-9-3-4-11(15)10(7-9)14(18)19-2/h3-4,7H,5-6H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5073 kcal/mol

Physical Properties
Molecular Weight: 327.788 g/mol	logS: -4.50885	SlogP: 3.06	Reactive groups: 0

Topological Properties
Globularity: 0.0570835	Sterimol/B1: 2.31242	Sterimol/B2: 3.48863	Sterimol/B3: 5.05935
Sterimol/B4: 7.11895	Sterimol/L: 15.1649

Surface and Volume Properties
Accessible surface: 537.881	Positive charged surface: 340.145	Negative charged surface: 197.736	Volume: 279
Hydrophobic surface: 439.309	Hydrophilic surface: 98.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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.