MMsINC Database Search


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MMsINC code: MMs02628896

Type: Neutral
Formula: C₁₄H₁₃ClN₂S

SMILES:

Clc1ccc(N(C(=S)Nc2ccccc2)C)cc1

InChI:

InChI=1/C14H13ClN2S/c1-17(13-9-7-11(15)8-10-13)14(18)16-12-5-3-2-4-6-12/h2-10H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.019 kcal/mol

Physical Properties
Molecular Weight: 276.791 g/mol	logS: -5.33393	SlogP: 4.1732	Reactive groups: 0

Topological Properties
Globularity: 0.0716562	Sterimol/B1: 2.11752	Sterimol/B2: 2.28979	Sterimol/B3: 4.51242
Sterimol/B4: 6.32487	Sterimol/L: 15.5249

Surface and Volume Properties
Accessible surface: 497.122	Positive charged surface: 255.435	Negative charged surface: 241.687	Volume: 256.125
Hydrophobic surface: 446.733	Hydrophilic surface: 50.389

Pharmacophoric Properties
Hydrogen bond donors: 1	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.