MMsINC Database Search


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MMsINC code: MMs01134102

Type: Neutral
Formula: C₁₆H₁₂Cl₃NOS

SMILES:

Clc1cc(Cl)ccc1C1SCCN1C(=O)c1cc(Cl)ccc1

InChI:

InChI=1/C16H12Cl3NOS/c17-11-3-1-2-10(8-11)15(21)20-6-7-22-16(20)13-5-4-12(18)9-14(13)19/h1-5,8-9,16H,6-7H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8869 kcal/mol

Physical Properties
Molecular Weight: 372.703 g/mol	logS: -6.41724	SlogP: 5.6301	Reactive groups: 0

Topological Properties
Globularity: 0.330467	Sterimol/B1: 2.39481	Sterimol/B2: 2.82788	Sterimol/B3: 6.19557
Sterimol/B4: 7.61591	Sterimol/L: 12.0372

Surface and Volume Properties
Accessible surface: 505.345	Positive charged surface: 212.979	Negative charged surface: 292.366	Volume: 305.625
Hydrophobic surface: 435.505	Hydrophilic surface: 69.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.