MMsINC Database Search


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MMsINC code: MMs02149604

Type: Neutral
Formula: C₂₀H₁₇N₅OS

SMILES:

S(CC(=O)Nc1ccccc1)c1nc(ccn1)-c1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C20H17N5OS/c1-14-19(25-12-6-5-9-17(25)22-14)16-10-11-21-20(24-16)27-13-18(26)23-15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7535 kcal/mol

Physical Properties
Molecular Weight: 375.456 g/mol	logS: -5.81552	SlogP: 3.87682	Reactive groups: 0

Topological Properties
Globularity: 0.0118441	Sterimol/B1: 2.34413	Sterimol/B2: 2.64726	Sterimol/B3: 3.17101
Sterimol/B4: 7.53666	Sterimol/L: 21.4376

Surface and Volume Properties
Accessible surface: 645.636	Positive charged surface: 375.359	Negative charged surface: 270.277	Volume: 350.75
Hydrophobic surface: 522.997	Hydrophilic surface: 122.639

Pharmacophoric Properties
Hydrogen bond donors: 1	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.