MMsINC Database Search


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MMsINC code: MMs02029448

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1c2c(ccc1)cccc2)c1nccn1Cc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.338 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -7.19884	SlogP: 5.0904	Reactive groups: 0

Topological Properties
Globularity: 0.0891977	Sterimol/B1: 2.37206	Sterimol/B2: 3.91273	Sterimol/B3: 5.84082
Sterimol/B4: 10.54	Sterimol/L: 17.9503

Surface and Volume Properties
Accessible surface: 697.133	Positive charged surface: 442.347	Negative charged surface: 243.014	Volume: 385.875
Hydrophobic surface: 592.504	Hydrophilic surface: 104.629

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.