MMsINC Database Search


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MMsINC code: MMs00491979

Type: Neutral
Formula: C₁₄H₁₁Cl₂N₃S

SMILES:

Clc1ccc(Cl)cc1Nc1ncnc2sc(C)c(c12)C

InChI:

InChI=1/C14H11Cl2N3S/c1-7-8(2)20-14-12(7)13(17-6-18-14)19-11-5-9(15)3-4-10(11)16/h3-6H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1187 kcal/mol

Physical Properties
Molecular Weight: 324.235 g/mol	logS: -6.42669	SlogP: 5.35854	Reactive groups: 0

Topological Properties
Globularity: 0.0214771	Sterimol/B1: 2.83103	Sterimol/B2: 3.00576	Sterimol/B3: 3.45975
Sterimol/B4: 7.10058	Sterimol/L: 14.5595

Surface and Volume Properties
Accessible surface: 498.104	Positive charged surface: 215.932	Negative charged surface: 276.751	Volume: 271.375
Hydrophobic surface: 431.939	Hydrophilic surface: 66.165

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