MMsINC Database Search


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MMsINC code: MMs01765304

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1c2c(ccc1)cccc2)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C21H19N3O2S/c1-2-26-15-10-11-18-19(12-15)24-21(23-18)27-13-20(25)22-17-9-5-7-14-6-3-4-8-16(14)17/h3-12H,2,13H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.897 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -7.67962	SlogP: 4.8456	Reactive groups: 0

Topological Properties
Globularity: 0.00809923	Sterimol/B1: 2.58621	Sterimol/B2: 2.74543	Sterimol/B3: 4.67775
Sterimol/B4: 5.26122	Sterimol/L: 22.1522

Surface and Volume Properties
Accessible surface: 664.611	Positive charged surface: 389.838	Negative charged surface: 264.172	Volume: 355.125
Hydrophobic surface: 509.682	Hydrophilic surface: 154.929

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.