MMsINC Database Search


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MMsINC code: MMs02631763

Type: Neutral
Formula: C₁₄H₁₃ClN₂S

SMILES:

Clc1ccccc1NC(=S)NCc1ccccc1

InChI:

InChI=1/C14H13ClN2S/c15-12-8-4-5-9-13(12)17-14(18)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2181 kcal/mol

Physical Properties
Molecular Weight: 276.791 g/mol	logS: -5.14702	SlogP: 4.093	Reactive groups: 0

Topological Properties
Globularity: 0.0437924	Sterimol/B1: 2.75308	Sterimol/B2: 4.03839	Sterimol/B3: 4.14666
Sterimol/B4: 4.5323	Sterimol/L: 16.2405

Surface and Volume Properties
Accessible surface: 507.103	Positive charged surface: 244.238	Negative charged surface: 262.865	Volume: 258.875
Hydrophobic surface: 421.833	Hydrophilic surface: 85.27

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.