MMsINC Database Search


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MMsINC code: MMs02029337

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S(CC(=O)NCCc1ccccc1)c1nccn1-c1cc(ccc1OC)C

InChI:

InChI=1/C21H23N3O2S/c1-16-8-9-19(26-2)18(14-16)24-13-12-23-21(24)27-15-20(25)22-11-10-17-6-4-3-5-7-17/h3-9,12-14H,10-11,15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.126 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.85635	SlogP: 3.64029	Reactive groups: 0

Topological Properties
Globularity: 0.0824211	Sterimol/B1: 2.2778	Sterimol/B2: 3.34729	Sterimol/B3: 7.26318
Sterimol/B4: 7.7766	Sterimol/L: 20.2267

Surface and Volume Properties
Accessible surface: 706.372	Positive charged surface: 474.499	Negative charged surface: 231.873	Volume: 373
Hydrophobic surface: 603.045	Hydrophilic surface: 103.327

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.