MMsINC Database Search


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MMsINC code: MMs00635407

Type: Neutral
Formula: C₁₃H₉Cl₃N₂S

SMILES:

Clc1cc(NC(=S)Nc2cc(Cl)ccc2)ccc1Cl

InChI:

InChI=1/C13H9Cl3N2S/c14-8-2-1-3-9(6-8)17-13(19)18-10-4-5-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.669 kcal/mol

Physical Properties
Molecular Weight: 331.654 g/mol	logS: -6.67156	SlogP: 5.4557	Reactive groups: 0

Topological Properties
Globularity: 0.0655294	Sterimol/B1: 3.2239	Sterimol/B2: 3.27589	Sterimol/B3: 4.61364
Sterimol/B4: 5.01283	Sterimol/L: 15.5311

Surface and Volume Properties
Accessible surface: 512.952	Positive charged surface: 183.181	Negative charged surface: 329.77	Volume: 267.625
Hydrophobic surface: 433.804	Hydrophilic surface: 79.148

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.