MMsINC Database Search


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MMsINC code: MMs00945827

Type: Tautomer
Formula: C₂₅H₂₁N₃S

SMILES:

s1c(ccc1-c1ccccc1)-c1nc2n(C=CC=C2)c1Nc1c(cccc1C)C

InChI:

InChI=1/C25H21N3S/c1-17-9-8-10-18(2)23(17)27-25-24(26-22-13-6-7-16-28(22)25)21-15-14-20(29-21)19-11-4-3-5-12-19/h3-16,27H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.53 kcal/mol

Physical Properties
Molecular Weight: 395.53 g/mol	logS: -7.28115	SlogP: 7.13654	Reactive groups: 0

Topological Properties
Globularity: 0.0891999	Sterimol/B1: 2.3548	Sterimol/B2: 3.00538	Sterimol/B3: 6.85325
Sterimol/B4: 8.40777	Sterimol/L: 17.0266

Surface and Volume Properties
Accessible surface: 649.844	Positive charged surface: 350.212	Negative charged surface: 299.632	Volume: 389.375
Hydrophobic surface: 626.389	Hydrophilic surface: 23.455

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: 0

search links for this molecule:

Parent related molecule:

MMs00945826
CHEMDIV-ZINC04733518