MMsINC Database Search


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MMsINC code: MMs02161943

Type: Neutral
Formula: C₁₄H₁₄Cl₂N₂O₂S

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCCSC

InChI:

InChI=1/C14H14Cl2N2O2S/c1-8-11(14(19)17-6-7-21-2)13(18-20-8)12-9(15)4-3-5-10(12)16/h3-5H,6-7H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5966 kcal/mol

Physical Properties
Molecular Weight: 345.25 g/mol	logS: -5.34639	SlogP: 4.04962	Reactive groups: 0

Topological Properties
Globularity: 0.146773	Sterimol/B1: 2.33269	Sterimol/B2: 4.71135	Sterimol/B3: 4.75084
Sterimol/B4: 10.0912	Sterimol/L: 13.4069

Surface and Volume Properties
Accessible surface: 561.937	Positive charged surface: 262.655	Negative charged surface: 299.282	Volume: 293.5
Hydrophobic surface: 479.056	Hydrophilic surface: 82.881

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.