MMsINC Database Search


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MMsINC code: MMs00898763

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

s1c2ncccc2nc1-c1cc(NC(=O)c2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C21H17N3O2S/c1-2-26-17-10-8-14(9-11-17)19(25)23-16-6-3-5-15(13-16)20-24-18-7-4-12-22-21(18)27-20/h3-13H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.195 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.60959	SlogP: 5.0093	Reactive groups: 0

Topological Properties
Globularity: 0.0129946	Sterimol/B1: 2.50113	Sterimol/B2: 3.71198	Sterimol/B3: 4.29933
Sterimol/B4: 7.20424	Sterimol/L: 21.6427

Surface and Volume Properties
Accessible surface: 651.469	Positive charged surface: 380.326	Negative charged surface: 271.143	Volume: 350.25
Hydrophobic surface: 534.935	Hydrophilic surface: 116.534

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.