MMsINC Database Search


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MMsINC code: MMs00896888

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

S(CC(=O)c1ccccc1)c1nc(NCc2occc2)c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2S/c25-19(15-7-2-1-3-8-15)14-27-21-23-18-11-5-4-10-17(18)20(24-21)22-13-16-9-6-12-26-16/h1-12H,13-14H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1267 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -7.484	SlogP: 5.0763	Reactive groups: 0

Topological Properties
Globularity: 0.0129008	Sterimol/B1: 3.05381	Sterimol/B2: 3.43951	Sterimol/B3: 4.49022
Sterimol/B4: 6.87081	Sterimol/L: 20.3141

Surface and Volume Properties
Accessible surface: 661.861	Positive charged surface: 337.444	Negative charged surface: 318.853	Volume: 353.375
Hydrophobic surface: 532.087	Hydrophilic surface: 129.774

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.