MMsINC Database Search


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MMsINC code: MMs01138153

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

s1cccc1-c1nc2c(cc(cc2)C)c(c1)C(=O)NCc1ccncc1

InChI:

InChI=1/C21H17N3OS/c1-14-4-5-18-16(11-14)17(12-19(24-18)20-3-2-10-26-20)21(25)23-13-15-6-8-22-9-7-15/h2-12H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1694 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -5.12096	SlogP: 4.86312	Reactive groups: 0

Topological Properties
Globularity: 0.0464734	Sterimol/B1: 2.07543	Sterimol/B2: 3.6333	Sterimol/B3: 3.69275
Sterimol/B4: 11.9201	Sterimol/L: 15.6957

Surface and Volume Properties
Accessible surface: 631.033	Positive charged surface: 365.613	Negative charged surface: 259.829	Volume: 343.75
Hydrophobic surface: 557.5	Hydrophilic surface: 73.533

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.