MMsINC Database Search


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MMsINC code: MMs01887172

Type: Neutral
Formula: C₁₁H₈Cl₂N₂O₂S

SMILES:

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

InChI:

InChI=1/C11H8Cl2N2O2S/c1-5-9(10(16)15-11(18)14-5)17-8-3-2-6(12)4-7(8)13/h2-4H,1H3,(H2,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0644 kcal/mol

Physical Properties
Molecular Weight: 303.169 g/mol	logS: -5.3045	SlogP: 3.0193	Reactive groups: 0

Topological Properties
Globularity: 0.118291	Sterimol/B1: 2.04831	Sterimol/B2: 2.70103	Sterimol/B3: 4.57246
Sterimol/B4: 6.08248	Sterimol/L: 14.2131

Surface and Volume Properties
Accessible surface: 476.192	Positive charged surface: 183.388	Negative charged surface: 292.805	Volume: 238.5
Hydrophobic surface: 336.92	Hydrophilic surface: 139.272

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.