MMsINC Database Search


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MMsINC code: MMs02004962

Type: Neutral
Formula: C₂₁H₁₆N₄O₂S

SMILES:

S=C1Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H16N4O2S/c26-19(23-13-15-5-3-4-12-22-15)14-8-10-16(11-9-14)25-20(27)17-6-1-2-7-18(17)24-21(25)28/h1-12H,13H2,(H,23,26)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.716 kcal/mol

Physical Properties
Molecular Weight: 388.451 g/mol	logS: -5.69954	SlogP: 3.6352	Reactive groups: 0

Topological Properties
Globularity: 0.060039	Sterimol/B1: 2.71833	Sterimol/B2: 2.92481	Sterimol/B3: 6.22486
Sterimol/B4: 6.29919	Sterimol/L: 19.6257

Surface and Volume Properties
Accessible surface: 650.31	Positive charged surface: 361.014	Negative charged surface: 289.296	Volume: 353.625
Hydrophobic surface: 481.023	Hydrophilic surface: 169.287

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.