MMsINC Database Search


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MMsINC code: MMs02612352

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1cccc1C(=O)N(Cc1ncccc1)c1cc2cc([nH]c2cc1)C(C)(C)C

InChI:

InChI=1/C23H23N3OS/c1-23(2,3)21-14-16-13-18(9-10-19(16)25-21)26(15-17-7-4-5-11-24-17)22(27)20-8-6-12-28-20/h4-14,25H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.729 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -4.92683	SlogP: 6.0353	Reactive groups: 0

Topological Properties
Globularity: 0.0969518	Sterimol/B1: 3.51679	Sterimol/B2: 4.42038	Sterimol/B3: 6.26519
Sterimol/B4: 6.48742	Sterimol/L: 16.7667

Surface and Volume Properties
Accessible surface: 652.792	Positive charged surface: 411.351	Negative charged surface: 239.048	Volume: 382.625
Hydrophobic surface: 547.692	Hydrophilic surface: 105.1

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: 1

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Ions/Tautomers related molecules: no related molecules available.