MMsINC Database Search


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MMsINC code: MMs00716586

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂S₂

SMILES:

Clc1cccc(NC(=S)NCCSc2ccc(Cl)cc2)c1C

InChI:

InChI=1/C16H16Cl2N2S2/c1-11-14(18)3-2-4-15(11)20-16(21)19-9-10-22-13-7-5-12(17)6-8-13/h2-8H,9-10H2,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.055 kcal/mol

Physical Properties
Molecular Weight: 371.356 g/mol	logS: -7.08962	SlogP: 5.38052	Reactive groups: 0

Topological Properties
Globularity: 0.0180232	Sterimol/B1: 2.13958	Sterimol/B2: 2.51154	Sterimol/B3: 3.29819
Sterimol/B4: 6.64668	Sterimol/L: 19.9962

Surface and Volume Properties
Accessible surface: 611.255	Positive charged surface: 269.605	Negative charged surface: 341.65	Volume: 326.25
Hydrophobic surface: 498.206	Hydrophilic surface: 113.049

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.