MMsINC Database Search


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MMsINC code: MMs00127821

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂OS

SMILES:

Clc1cccc(Cl)c1CSCC(=O)NCc1cccnc1

InChI:

InChI=1/C15H14Cl2N2OS/c16-13-4-1-5-14(17)12(13)9-21-10-15(20)19-8-11-3-2-6-18-7-11/h1-7H,8-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5732 kcal/mol

Physical Properties
Molecular Weight: 341.262 g/mol	logS: -4.50123	SlogP: 4.4708	Reactive groups: 0

Topological Properties
Globularity: 0.0327218	Sterimol/B1: 3.00163	Sterimol/B2: 3.64692	Sterimol/B3: 4.73628
Sterimol/B4: 4.74739	Sterimol/L: 18.9282

Surface and Volume Properties
Accessible surface: 580.685	Positive charged surface: 315.481	Negative charged surface: 265.204	Volume: 296.5
Hydrophobic surface: 484.584	Hydrophilic surface: 96.101

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.