MMsINC Database Search


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MMsINC code: MMs01014025

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

S(Cc1ccccc1)c1nc2cccnc2n1Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H17N3O2S/c25-20(26)17-10-8-15(9-11-17)13-24-19-18(7-4-12-22-19)23-21(24)27-14-16-5-2-1-3-6-16/h1-12H,13-14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.688 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.80585	SlogP: 5.0029	Reactive groups: 0

Topological Properties
Globularity: 0.091718	Sterimol/B1: 3.49065	Sterimol/B2: 3.97823	Sterimol/B3: 6.18756
Sterimol/B4: 7.97003	Sterimol/L: 15.4168

Surface and Volume Properties
Accessible surface: 642.675	Positive charged surface: 383.416	Negative charged surface: 259.259	Volume: 351.75
Hydrophobic surface: 488.871	Hydrophilic surface: 153.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01014026
CHEMDIV-ZINC06751136