MMsINC Database Search


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MMsINC code: MMs02723814

Type: Neutral
Formula: C₂₃H₂₁N₃OS

SMILES:

s1c(C(=O)c2c3c([nH]c2)cccc3)c(nc1N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C23H21N3OS/c27-21(18-15-24-19-12-6-5-11-17(18)19)22-20(16-9-3-1-4-10-16)25-23(28-22)26-13-7-2-8-14-26/h1,3-6,9-12,15,24H,2,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.874 kcal/mol

Physical Properties
Molecular Weight: 387.507 g/mol	logS: -6.44862	SlogP: 5.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0370191	Sterimol/B1: 2.47303	Sterimol/B2: 3.04704	Sterimol/B3: 3.30089
Sterimol/B4: 11.1691	Sterimol/L: 17.243

Surface and Volume Properties
Accessible surface: 649.652	Positive charged surface: 402.305	Negative charged surface: 242.124	Volume: 368.875
Hydrophobic surface: 568.764	Hydrophilic surface: 80.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.