MMsINC Database Search


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MMsINC code: MMs00618687

Type: Neutral
Formula: C₉H₉ClN₂OS

SMILES:

Clc1ccc(NC(=S)NC(=O)C)cc1

InChI:

InChI=1/C9H9ClN2OS/c1-6(13)11-9(14)12-8-4-2-7(10)3-5-8/h2-5H,1H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5715 kcal/mol

Physical Properties
Molecular Weight: 228.703 g/mol	logS: -3.79211	SlogP: 2.1729	Reactive groups: 0

Topological Properties
Globularity: 0.0276525	Sterimol/B1: 2.7173	Sterimol/B2: 2.93499	Sterimol/B3: 3.84552
Sterimol/B4: 3.85449	Sterimol/L: 14.5214

Surface and Volume Properties
Accessible surface: 412.407	Positive charged surface: 195.016	Negative charged surface: 217.391	Volume: 195.125
Hydrophobic surface: 290.317	Hydrophilic surface: 122.09

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.