MMsINC Database Search


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MMsINC code: MMs02104979

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃OS

SMILES:

Clc1ccc(cc1)C(=O)c1sc(nc1N)Nc1ccc(Cl)cc1

InChI:

InChI=1/C16H11Cl2N3OS/c17-10-3-1-9(2-4-10)13(22)14-15(19)21-16(23-14)20-12-7-5-11(18)6-8-12/h1-8H,19H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2205 kcal/mol

Physical Properties
Molecular Weight: 364.256 g/mol	logS: -6.20302	SlogP: 5.0067	Reactive groups: 0

Topological Properties
Globularity: 0.0165729	Sterimol/B1: 2.30326	Sterimol/B2: 3.11399	Sterimol/B3: 3.93395
Sterimol/B4: 5.29595	Sterimol/L: 18.7959

Surface and Volume Properties
Accessible surface: 575.81	Positive charged surface: 242.154	Negative charged surface: 333.656	Volume: 303.125
Hydrophobic surface: 446.842	Hydrophilic surface: 128.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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.