MMsINC Database Search


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MMsINC code: MMs00635432

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂S

SMILES:

Clc1ccc(Cl)cc1NC(=S)Nc1ccc(cc1)C

InChI:

InChI=1/C14H12Cl2N2S/c1-9-2-5-11(6-3-9)17-14(19)18-13-8-10(15)4-7-12(13)16/h2-8H,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.285 kcal/mol

Physical Properties
Molecular Weight: 311.236 g/mol	logS: -6.41119	SlogP: 5.11072	Reactive groups: 0

Topological Properties
Globularity: 0.062798	Sterimol/B1: 3.44602	Sterimol/B2: 3.92771	Sterimol/B3: 4.18178
Sterimol/B4: 5.28908	Sterimol/L: 15.3588

Surface and Volume Properties
Accessible surface: 518.269	Positive charged surface: 222.361	Negative charged surface: 295.908	Volume: 271.375
Hydrophobic surface: 444.291	Hydrophilic surface: 73.978

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.