MMsINC Database Search


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MMsINC code: MMs02319561

Type: Neutral
Formula: C₁₂H₁₅Cl₂NO₃S

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccc(SC)cc1)CO

InChI:

InChI=1/C12H15Cl2NO3S/c1-19-8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6409 kcal/mol

Physical Properties
Molecular Weight: 324.228 g/mol	logS: -3.55862	SlogP: 2.2381	Reactive groups: 0

Topological Properties
Globularity: 0.137615	Sterimol/B1: 3.18669	Sterimol/B2: 4.51758	Sterimol/B3: 4.95622
Sterimol/B4: 5.76363	Sterimol/L: 13.8044

Surface and Volume Properties
Accessible surface: 525.182	Positive charged surface: 238.178	Negative charged surface: 287.003	Volume: 273.875
Hydrophobic surface: 251.447	Hydrophilic surface: 273.735

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.