MMsINC Database Search


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MMsINC code: MMs00588139

Type: Neutral
Formula: C₁₈H₁₇ClN₂S

SMILES:

Clc1ccc(cc1)CSc1nc(c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C18H17ClN2S/c1-11-8-16-13(3)20-18(21-17(16)9-12(11)2)22-10-14-4-6-15(19)7-5-14/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1757 kcal/mol

Physical Properties
Molecular Weight: 328.867 g/mol	logS: -7.52098	SlogP: 5.76716	Reactive groups: 0

Topological Properties
Globularity: 0.0365486	Sterimol/B1: 3.61522	Sterimol/B2: 3.62134	Sterimol/B3: 4.09864
Sterimol/B4: 5.25841	Sterimol/L: 18.8913

Surface and Volume Properties
Accessible surface: 582.681	Positive charged surface: 298.582	Negative charged surface: 278.788	Volume: 312.75
Hydrophobic surface: 511.565	Hydrophilic surface: 71.116

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.