MMsINC Database Search


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MMsINC code: MMs02128714

Type: Neutral
Formula: C₁₇H₁₃ClN₂S

SMILES:

Clc1ccc(cc1)-c1nc(cc(SC)c1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1803 kcal/mol

Physical Properties
Molecular Weight: 312.824 g/mol	logS: -5.41465	SlogP: 5.1859	Reactive groups: 0

Topological Properties
Globularity: 0.00417602	Sterimol/B1: 2.37432	Sterimol/B2: 2.37607	Sterimol/B3: 2.48605
Sterimol/B4: 9.86814	Sterimol/L: 15.8604

Surface and Volume Properties
Accessible surface: 543.504	Positive charged surface: 257.702	Negative charged surface: 273.574	Volume: 294.125
Hydrophobic surface: 463.425	Hydrophilic surface: 80.079

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.