MMsINC Database Search


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MMsINC code: MMs00718136

Type: Neutral
Formula: C₉H₁₀Cl₂N₂OS

SMILES:

Clc1cc(Cl)ccc1NC(=S)NCCO

InChI:

InChI=1/C9H10Cl2N2OS/c10-6-1-2-8(7(11)5-6)13-9(15)12-3-4-14/h1-2,5,14H,3-4H2,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2285 kcal/mol

Physical Properties
Molecular Weight: 265.164 g/mol	logS: -3.91087	SlogP: 2.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0410876	Sterimol/B1: 2.51292	Sterimol/B2: 2.6418	Sterimol/B3: 3.82052
Sterimol/B4: 6.33276	Sterimol/L: 14.7259

Surface and Volume Properties
Accessible surface: 454.975	Positive charged surface: 218.063	Negative charged surface: 236.912	Volume: 215.875
Hydrophobic surface: 323.504	Hydrophilic surface: 131.471

Pharmacophoric Properties
Hydrogen bond donors: 3	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.