MMsINC Database Search


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MMsINC code: MMs02107167

Type: Neutral
Formula: C₁₇H₁₃ClN₂S

SMILES:

Clc1ccc(cc1)-c1nc(Sc2ccc(cc2)C)ncc1

InChI:

InChI=1/C17H13ClN2S/c1-12-2-8-15(9-3-12)21-17-19-11-10-16(20-17)13-4-6-14(18)7-5-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.69 kcal/mol

Physical Properties
Molecular Weight: 312.824 g/mol	logS: -7.33813	SlogP: 5.25662	Reactive groups: 0

Topological Properties
Globularity: 0.038017	Sterimol/B1: 3.48205	Sterimol/B2: 3.53568	Sterimol/B3: 3.79818
Sterimol/B4: 4.87787	Sterimol/L: 18.8163

Surface and Volume Properties
Accessible surface: 556.285	Positive charged surface: 274.056	Negative charged surface: 276.686	Volume: 289.875
Hydrophobic surface: 497.186	Hydrophilic surface: 59.099

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

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Ions/Tautomers related molecules: no related molecules available.