MMsINC Database Search


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MMsINC code: MMs00621079

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1ccccc1O

InChI:

InChI=1/C14H10Cl2N2O2S/c15-8-5-6-9(10(16)7-8)13(20)18-14(21)17-11-3-1-2-4-12(11)19/h1-7,19H,(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.857 kcal/mol

Physical Properties
Molecular Weight: 341.218 g/mol	logS: -5.92499	SlogP: 3.8258	Reactive groups: 0

Topological Properties
Globularity: 0.0239352	Sterimol/B1: 2.26068	Sterimol/B2: 3.52687	Sterimol/B3: 3.64112
Sterimol/B4: 5.48214	Sterimol/L: 17.549

Surface and Volume Properties
Accessible surface: 531.227	Positive charged surface: 226.336	Negative charged surface: 304.891	Volume: 277.375
Hydrophobic surface: 391.15	Hydrophilic surface: 140.077

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.