MMsINC Database Search


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MMsINC code: MMs03961878

Type: Neutral
Formula: C₂₂H₂₁N₃S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=CC=C2C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C22H21N3S/c1-15-6-10-18(11-7-15)23-22-20(17-8-12-19(26-3)13-9-17)24-21-16(2)5-4-14-25(21)22/h4-14,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.731 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -6.45475	SlogP: 6.21162	Reactive groups: 0

Topological Properties
Globularity: 0.0942766	Sterimol/B1: 2.26228	Sterimol/B2: 2.43103	Sterimol/B3: 4.97818
Sterimol/B4: 11.6942	Sterimol/L: 16.2131

Surface and Volume Properties
Accessible surface: 640.366	Positive charged surface: 360.524	Negative charged surface: 279.841	Volume: 363
Hydrophobic surface: 576.985	Hydrophilic surface: 63.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.