MMsINC Database Search


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MMsINC code: MMs01700172

Type: Neutral
Formula: C₁₇H₁₉ClN₂OS

SMILES:

Clc1sc(cc1)C(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C17H19ClN2OS/c1-12-4-3-5-14(13(12)2)19-8-10-20(11-9-19)17(21)15-6-7-16(18)22-15/h3-7H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.329 kcal/mol

Physical Properties
Molecular Weight: 334.871 g/mol	logS: -4.78222	SlogP: 3.98074	Reactive groups: 0

Topological Properties
Globularity: 0.118479	Sterimol/B1: 3.30152	Sterimol/B2: 4.66318	Sterimol/B3: 5.15882
Sterimol/B4: 5.49412	Sterimol/L: 16.4368

Surface and Volume Properties
Accessible surface: 559.802	Positive charged surface: 305.263	Negative charged surface: 254.54	Volume: 310
Hydrophobic surface: 515.342	Hydrophilic surface: 44.46

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

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Ions/Tautomers related molecules: no related molecules available.