MMsINC Database Search


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MMsINC code: MMs03894641

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)Cc1ccncc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2S/c25-20(14-27-21-24-18-3-1-2-4-19(18)26-21)23-17-7-5-15(6-8-17)13-16-9-11-22-12-10-16/h1-12H,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5469 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.4927	SlogP: 4.54437	Reactive groups: 0

Topological Properties
Globularity: 0.0286661	Sterimol/B1: 3.76321	Sterimol/B2: 3.86212	Sterimol/B3: 3.93176
Sterimol/B4: 3.99137	Sterimol/L: 21.5677

Surface and Volume Properties
Accessible surface: 662.951	Positive charged surface: 404.435	Negative charged surface: 258.516	Volume: 349.5
Hydrophobic surface: 519.383	Hydrophilic surface: 143.568

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.