MMsINC Database Search


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MMsINC code: MMs02611339

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1cc(cc1)-c1c2nc(ccc2cnc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H17N3OS/c25-21(23-10-8-15-4-2-1-3-5-15)19-7-6-16-12-22-13-18(20(16)24-19)17-9-11-26-14-17/h1-7,9,11-14H,8,10H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.495 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -4.92383	SlogP: 4.33077	Reactive groups: 0

Topological Properties
Globularity: 0.0466418	Sterimol/B1: 3.60781	Sterimol/B2: 3.66084	Sterimol/B3: 5.57858
Sterimol/B4: 6.43572	Sterimol/L: 17.625

Surface and Volume Properties
Accessible surface: 624.547	Positive charged surface: 351.862	Negative charged surface: 266.731	Volume: 343.5
Hydrophobic surface: 550.076	Hydrophilic surface: 74.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.