MMsINC Database Search


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MMsINC code: MMs03149556

Type: Neutral
Formula: C₂₁H₁₅N₃S₂

SMILES:

S1c2nc(cn2N=C1C(c1ccccc1)c1ccccc1)-c1sccc1

InChI:

InChI=1/C21H15N3S2/c1-3-8-15(9-4-1)19(16-10-5-2-6-11-16)20-23-24-14-17(22-21(24)26-20)18-12-7-13-25-18/h1-14,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.062 kcal/mol

Physical Properties
Molecular Weight: 373.504 g/mol	logS: -7.14294	SlogP: 5.711	Reactive groups: 0

Topological Properties
Globularity: 0.0948459	Sterimol/B1: 2.27744	Sterimol/B2: 3.05979	Sterimol/B3: 5.45277
Sterimol/B4: 9.3586	Sterimol/L: 16.4379

Surface and Volume Properties
Accessible surface: 629.085	Positive charged surface: 295.08	Negative charged surface: 334.004	Volume: 347.375
Hydrophobic surface: 565.711	Hydrophilic surface: 63.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.