MMsINC Database Search


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MMsINC code: MMs00635451

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1cc(Cl)ccc1NC(=S)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C15H14Cl2N2S/c1-9-3-5-12(7-10(9)2)18-15(20)19-14-6-4-11(16)8-13(14)17/h3-8H,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.092 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -6.88511	SlogP: 5.41914	Reactive groups: 0

Topological Properties
Globularity: 0.0651942	Sterimol/B1: 2.56097	Sterimol/B2: 3.96841	Sterimol/B3: 4.05464
Sterimol/B4: 5.16983	Sterimol/L: 16.4244

Surface and Volume Properties
Accessible surface: 541.179	Positive charged surface: 241.557	Negative charged surface: 299.622	Volume: 287.375
Hydrophobic surface: 464.889	Hydrophilic surface: 76.29

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.