MMsINC Database Search


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MMsINC code: MMs00744843

Type: Neutral
Formula: C₁₀H₁₂Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)NCCC

InChI:

InChI=1/C10H12Cl2N2S/c1-2-5-13-10(15)14-9-4-3-7(11)6-8(9)12/h3-4,6H,2,5H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4871 kcal/mol

Physical Properties
Molecular Weight: 263.192 g/mol	logS: -4.64239	SlogP: 3.6898	Reactive groups: 0

Topological Properties
Globularity: 0.0311148	Sterimol/B1: 2.67759	Sterimol/B2: 3.07615	Sterimol/B3: 3.50946
Sterimol/B4: 5.35143	Sterimol/L: 15.9041

Surface and Volume Properties
Accessible surface: 472.308	Positive charged surface: 224.088	Negative charged surface: 248.22	Volume: 227.125
Hydrophobic surface: 365.973	Hydrophilic surface: 106.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.