MMsINC Database Search


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MMsINC code: MMs03805541

Type: Neutral
Formula: C₁₉H₁₄ClNS₂

SMILES:

Clc1ccc(cc1)C1=Nc2c(SC(C1)c1sccc1)cccc2

InChI:

InChI=1/C19H14ClNS2/c20-14-9-7-13(8-10-14)16-12-19(18-6-3-11-22-18)23-17-5-2-1-4-15(17)21-16/h1-11,19H,12H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.084 kcal/mol

Physical Properties
Molecular Weight: 355.913 g/mol	logS: -6.96944	SlogP: 6.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0634095	Sterimol/B1: 2.99407	Sterimol/B2: 3.42485	Sterimol/B3: 3.7767
Sterimol/B4: 10.9494	Sterimol/L: 14.4288

Surface and Volume Properties
Accessible surface: 568.297	Positive charged surface: 244.348	Negative charged surface: 323.95	Volume: 318.875
Hydrophobic surface: 537.053	Hydrophilic surface: 31.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.