MMsINC Database Search


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MMsINC code: MMs02660356

Type: Neutral
Formula: C₁₆H₁₄ClNS

SMILES:

Clc1ccccc1C1c2c(CCNC1=S)cccc2

InChI:

InChI=1/C16H14ClNS/c17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-18-16(15)19/h1-8,15H,9-10H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.349 kcal/mol

Physical Properties
Molecular Weight: 287.814 g/mol	logS: -5.38806	SlogP: 3.94497	Reactive groups: 0

Topological Properties
Globularity: 0.222616	Sterimol/B1: 2.68744	Sterimol/B2: 4.18246	Sterimol/B3: 4.89553
Sterimol/B4: 7.97606	Sterimol/L: 11.513

Surface and Volume Properties
Accessible surface: 470.693	Positive charged surface: 234.34	Negative charged surface: 236.353	Volume: 266.25
Hydrophobic surface: 399.974	Hydrophilic surface: 70.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.