MMsINC Database Search


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MMsINC code: MMs01336041

Type: Neutral
Formula: C₁₀H₁₄Cl₃N₂OPS

SMILES:

ClC(Cl)(Cl)P(=S)(Nc1ccc(OC)cc1)N(C)C

InChI:

InChI=1/C10H14Cl3N2OPS/c1-15(2)17(18,10(11,12)13)14-8-4-6-9(16-3)7-5-8/h4-7H,1-3H3,(H,14,18)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.472 kcal/mol

Physical Properties
Molecular Weight: 347.634 g/mol	logS: -4.16366	SlogP: 4.7258	Reactive groups: 0

Topological Properties
Globularity: 0.202469	Sterimol/B1: 2.01799	Sterimol/B2: 3.53869	Sterimol/B3: 5.16164
Sterimol/B4: 6.99862	Sterimol/L: 13.1779

Surface and Volume Properties
Accessible surface: 487.88	Positive charged surface: 262.015	Negative charged surface: 225.865	Volume: 275.75
Hydrophobic surface: 290.09	Hydrophilic surface: 197.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.