MMsINC Database Search


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MMsINC code: MMs01650113

Type: Neutral
Formula: C₂₁H₁₇ClN₂OS

SMILES:

Clc1cc2nc(oc2cc1)Nc1ccc(Sc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H17ClN2OS/c1-13-3-7-18(11-14(13)2)26-17-8-5-16(6-9-17)23-21-24-19-12-15(22)4-10-20(19)25-21/h3-12H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7678 kcal/mol

Physical Properties
Molecular Weight: 380.899 g/mol	logS: -8.76434	SlogP: 6.99284	Reactive groups: 0

Topological Properties
Globularity: 0.0584736	Sterimol/B1: 2.41059	Sterimol/B2: 2.95029	Sterimol/B3: 5.1325
Sterimol/B4: 6.27394	Sterimol/L: 20.7008

Surface and Volume Properties
Accessible surface: 648.985	Positive charged surface: 326.42	Negative charged surface: 322.566	Volume: 351.75
Hydrophobic surface: 549.587	Hydrophilic surface: 99.398

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.