MMsINC Database Search


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MMsINC code: MMs01010981

Type: Neutral
Formula: C₂₂H₂₁N₃OS₂

SMILES:

s1cccc1CNC(=O)c1cc2n(C)c(SCc3cc(ccc3)C)nc2cc1

InChI:

InChI=1/C22H21N3OS2/c1-15-5-3-6-16(11-15)14-28-22-24-19-9-8-17(12-20(19)25(22)2)21(26)23-13-18-7-4-10-27-18/h3-12H,13-14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6882 kcal/mol

Physical Properties
Molecular Weight: 407.562 g/mol	logS: -7.28425	SlogP: 6.05752	Reactive groups: 0

Topological Properties
Globularity: 0.03446	Sterimol/B1: 2.30909	Sterimol/B2: 3.63933	Sterimol/B3: 6.09017
Sterimol/B4: 6.1652	Sterimol/L: 22.1247

Surface and Volume Properties
Accessible surface: 716.704	Positive charged surface: 405.813	Negative charged surface: 310.891	Volume: 386
Hydrophobic surface: 614.286	Hydrophilic surface: 102.418

Pharmacophoric Properties
Hydrogen bond donors: 1	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.