MMsINC Database Search


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MMsINC code: MMs00761705

Type: Neutral
Formula: C₁₉H₁₇ClN₂OS

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(N3CCCC3)cc1)cccc2

InChI:

InChI=1/C19H17ClN2OS/c20-17-15-5-1-2-6-16(15)24-18(17)19(23)21-13-7-9-14(10-8-13)22-11-3-4-12-22/h1-2,5-10H,3-4,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.019 kcal/mol

Physical Properties
Molecular Weight: 356.877 g/mol	logS: -6.2223	SlogP: 5.4072	Reactive groups: 0

Topological Properties
Globularity: 0.0164792	Sterimol/B1: 2.95362	Sterimol/B2: 3.51111	Sterimol/B3: 4.04801
Sterimol/B4: 4.5183	Sterimol/L: 19.2042

Surface and Volume Properties
Accessible surface: 591.403	Positive charged surface: 322.946	Negative charged surface: 262.476	Volume: 323.75
Hydrophobic surface: 542.108	Hydrophilic surface: 49.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.