MMsINC Database Search


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MMsINC code: MMs01267076

Type: Neutral
Formula: C₁₄H₁₁Cl₂IN₂S

SMILES:

Ic1cc(C)c(NC(=S)Nc2ccc(Cl)cc2Cl)cc1

InChI:

InChI=1/C14H11Cl2IN2S/c1-8-6-10(17)3-5-12(8)18-14(20)19-13-4-2-9(15)7-11(13)16/h2-7H,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.011 kcal/mol

Physical Properties
Molecular Weight: 437.132 g/mol	logS: -7.08926	SlogP: 5.71532	Reactive groups: 0

Topological Properties
Globularity: 0.0922842	Sterimol/B1: 2.13068	Sterimol/B2: 3.35138	Sterimol/B3: 5.36432
Sterimol/B4: 6.97238	Sterimol/L: 17.1826

Surface and Volume Properties
Accessible surface: 557.581	Positive charged surface: 189.435	Negative charged surface: 368.146	Volume: 302
Hydrophobic surface: 490.189	Hydrophilic surface: 67.392

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.