MMsINC Database Search


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MMsINC code: MMs01194640

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

s1cccc1C(=O)N(Cc1nccn1Cc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C23H21N3O2S/c1-28-20-11-9-18(10-12-20)16-25-14-13-24-22(25)17-26(19-6-3-2-4-7-19)23(27)21-8-5-15-29-21/h2-15H,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=230.402 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -4.97178	SlogP: 5.3813	Reactive groups: 0

Topological Properties
Globularity: 0.126159	Sterimol/B1: 3.47432	Sterimol/B2: 4.65182	Sterimol/B3: 5.32406
Sterimol/B4: 5.90365	Sterimol/L: 17.8532

Surface and Volume Properties
Accessible surface: 614.079	Positive charged surface: 388.81	Negative charged surface: 225.269	Volume: 377.875
Hydrophobic surface: 549.182	Hydrophilic surface: 64.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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.