MMsINC Database Search


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MMsINC code: MMs01765530

Type: Neutral
Formula: C₁₄H₁₅Cl₂NO₂S₂

SMILES:

ClC(Cl)(Sc1sc2c(n1)cccc2)C1COCCC1(O)C

InChI:

InChI=1/C14H15Cl2NO2S2/c1-13(18)6-7-19-8-11(13)14(15,16)21-12-17-9-4-2-3-5-10(9)20-12/h2-5,11,18H,6-8H2,1H3/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.567 kcal/mol

Physical Properties
Molecular Weight: 364.317 g/mol	logS: -6.02986	SlogP: 4.7272	Reactive groups: 0

Topological Properties
Globularity: 0.0445194	Sterimol/B1: 2.18777	Sterimol/B2: 2.56577	Sterimol/B3: 4.30223
Sterimol/B4: 5.98145	Sterimol/L: 16.3416

Surface and Volume Properties
Accessible surface: 514.304	Positive charged surface: 285.226	Negative charged surface: 229.079	Volume: 294.625
Hydrophobic surface: 343.03	Hydrophilic surface: 171.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.