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MMsINC code: MMs01013861

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1nc2c(n1Cc1ccccc1)cncc2

InChI:

InChI=1/C21H17N3O2S/c25-20(26)17-8-6-16(7-9-17)14-27-21-23-18-10-11-22-12-19(18)24(21)13-15-4-2-1-3-5-15/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)=61.7518 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -5.56879	SlogP: 5.0029	Reactive groups: 0

Topological Properties
Globularity: 0.0647549	Sterimol/B1: 2.34256	Sterimol/B2: 2.7142	Sterimol/B3: 4.58592
Sterimol/B4: 9.78417	Sterimol/L: 17.1042

Surface and Volume Properties
Accessible surface: 630.944	Positive charged surface: 379.862	Negative charged surface: 251.081	Volume: 353.125
Hydrophobic surface: 466.204	Hydrophilic surface: 164.74

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

MMs01013862
CHEMDIV-ZINC06751013