MMsINC Database Search


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MMsINC code: MMs02244206

Type: Neutral
Formula: C₁₁H₁₁Cl₂N₃OS

SMILES:

Clc1cc(Cl)ccc1OC=1NC(S)=NC(N=1)(C)C

InChI:

InChI=1/C11H11Cl2N3OS/c1-11(2)15-9(14-10(18)16-11)17-8-4-3-6(12)5-7(8)13/h3-5H,1-2H3,(H2,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.17066 kcal/mol

Physical Properties
Molecular Weight: 304.201 g/mol	logS: -5.52133	SlogP: 3.3533	Reactive groups: 0

Topological Properties
Globularity: 0.207947	Sterimol/B1: 2.2358	Sterimol/B2: 2.60485	Sterimol/B3: 6.16109
Sterimol/B4: 6.21776	Sterimol/L: 14.3141

Surface and Volume Properties
Accessible surface: 494.74	Positive charged surface: 213.762	Negative charged surface: 280.978	Volume: 253.75
Hydrophobic surface: 350.849	Hydrophilic surface: 143.891

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.