MMsINC Database Search


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MMsINC code: MMs01610305

Type: Neutral
Formula: C₂₂H₂₁N₃S

SMILES:

S=C(NCc1ccccc1)N\N=C\C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21N3S/c26-22(23-16-18-10-4-1-5-11-18)25-24-17-21(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,17,21H,16H2,(H2,23,25,26)/b24-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8992 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -6.11837	SlogP: 4.735	Reactive groups: 0

Topological Properties
Globularity: 0.184303	Sterimol/B1: 2.46771	Sterimol/B2: 5.85395	Sterimol/B3: 5.85474
Sterimol/B4: 8.72974	Sterimol/L: 14.7865

Surface and Volume Properties
Accessible surface: 682.62	Positive charged surface: 361.961	Negative charged surface: 320.659	Volume: 362.875
Hydrophobic surface: 561	Hydrophilic surface: 121.62

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.