MMsINC Database Search


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MMsINC code: MMs01373957

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂OS

SMILES:

Clc1cc(Cl)ccc1NC(=S)N(Cc1ccccc1)CCO

InChI:

InChI=1/C16H16Cl2N2OS/c17-13-6-7-15(14(18)10-13)19-16(22)20(8-9-21)11-12-4-2-1-3-5-12/h1-7,10,21H,8-9,11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.182 kcal/mol

Physical Properties
Molecular Weight: 355.289 g/mol	logS: -5.80972	SlogP: 4.4511	Reactive groups: 0

Topological Properties
Globularity: 0.134174	Sterimol/B1: 2.92923	Sterimol/B2: 4.42299	Sterimol/B3: 4.49427
Sterimol/B4: 7.93224	Sterimol/L: 15.5966

Surface and Volume Properties
Accessible surface: 561.759	Positive charged surface: 279.373	Negative charged surface: 282.386	Volume: 313.75
Hydrophobic surface: 479.673	Hydrophilic surface: 82.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.