MMsINC Database Search


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MMsINC code: MMs02086499

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1c2sc(nc2c(OC)cc1)N(C(=O)c1ccccc1)Cc1cccnc1

InChI:

InChI=1/C21H16ClN3O2S/c1-27-17-10-9-16(22)19-18(17)24-21(28-19)25(13-14-6-5-11-23-12-14)20(26)15-7-3-2-4-8-15/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.378 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -5.83016	SlogP: 5.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0769993	Sterimol/B1: 3.4563	Sterimol/B2: 3.73791	Sterimol/B3: 4.45974
Sterimol/B4: 8.27098	Sterimol/L: 15.3791

Surface and Volume Properties
Accessible surface: 632.456	Positive charged surface: 378.73	Negative charged surface: 253.727	Volume: 362
Hydrophobic surface: 555.599	Hydrophilic surface: 76.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.