MMsINC Database Search


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MMsINC code: MMs02986011

Type: Neutral
Formula: C₂₂H₂₃N₃S

SMILES:

S=C(N(Cc1cc(ccc1)C)c1cccnc1)Nc1ccc(cc1)CC

InChI:

InChI=1/C22H23N3S/c1-3-18-9-11-20(12-10-18)24-22(26)25(21-8-5-13-23-15-21)16-19-7-4-6-17(2)14-19/h4-15H,3,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.33 kcal/mol

Physical Properties
Molecular Weight: 361.513 g/mol	logS: -6.57246	SlogP: 5.62239	Reactive groups: 0

Topological Properties
Globularity: 0.0858687	Sterimol/B1: 3.26761	Sterimol/B2: 3.66381	Sterimol/B3: 4.57814
Sterimol/B4: 7.05125	Sterimol/L: 17.3353

Surface and Volume Properties
Accessible surface: 613.822	Positive charged surface: 388.86	Negative charged surface: 224.962	Volume: 366.75
Hydrophobic surface: 505.531	Hydrophilic surface: 108.291

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.