MMsINC Database Search


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MMsINC code: MMs01433107

Type: Neutral
Formula: C₁₅H₁₇ClN₂OS₂

SMILES:

Clc1cc2nc(sc2cc1)SCC(=O)N1CCCCC1C

InChI:

InChI=1/C15H17ClN2OS2/c1-10-4-2-3-7-18(10)14(19)9-20-15-17-12-8-11(16)5-6-13(12)21-15/h5-6,8,10H,2-4,7,9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.158 kcal/mol

Physical Properties
Molecular Weight: 340.899 g/mol	logS: -5.57536	SlogP: 4.4428	Reactive groups: 0

Topological Properties
Globularity: 0.0230028	Sterimol/B1: 2.09349	Sterimol/B2: 3.08398	Sterimol/B3: 3.2351
Sterimol/B4: 6.74241	Sterimol/L: 18.0915

Surface and Volume Properties
Accessible surface: 558.444	Positive charged surface: 302.311	Negative charged surface: 256.133	Volume: 302.25
Hydrophobic surface: 449.495	Hydrophilic surface: 108.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.