MMsINC Database Search


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MMsINC code: MMs01571093

Type: Neutral
Formula: C₂₂H₂₁N₃S

SMILES:

S=C(NCc1ccccc1)N\N=C(\C)/c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H21N3S/c1-17(24-25-22(26)23-16-18-8-4-2-5-9-18)19-12-14-21(15-13-19)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H2,23,25,26)/b24-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.845 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -7.14698	SlogP: 5.0083	Reactive groups: 0

Topological Properties
Globularity: 0.0304647	Sterimol/B1: 1.969	Sterimol/B2: 3.61595	Sterimol/B3: 3.61977
Sterimol/B4: 10.4758	Sterimol/L: 16.7374

Surface and Volume Properties
Accessible surface: 668.345	Positive charged surface: 327.609	Negative charged surface: 330.115	Volume: 366
Hydrophobic surface: 560.189	Hydrophilic surface: 108.156

Pharmacophoric Properties
Hydrogen bond donors: 2	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.