MMsINC Database Search


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MMsINC code: MMs01820264

Type: Neutral
Formula: C₂₃H₂₂N₂S

SMILES:

S=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)c1ccccc1

InChI:

InChI=1/C23H22N2S/c1-17-16-21(24-19-12-6-3-7-13-19)20-14-8-9-15-22(20)25(17)23(26)18-10-4-2-5-11-18/h2-15,17,21,24H,16H2,1H3/t17-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.545 kcal/mol

Physical Properties
Molecular Weight: 358.509 g/mol	logS: -6.96296	SlogP: 5.9096	Reactive groups: 0

Topological Properties
Globularity: 0.0850871	Sterimol/B1: 2.29276	Sterimol/B2: 3.56608	Sterimol/B3: 5.0262
Sterimol/B4: 7.96467	Sterimol/L: 17.2077

Surface and Volume Properties
Accessible surface: 601.955	Positive charged surface: 328.851	Negative charged surface: 273.104	Volume: 360.5
Hydrophobic surface: 521.117	Hydrophilic surface: 80.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.