MMsINC Database Search


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MMsINC code: MMs02029661

Type: Neutral
Formula: C₂₅H₂₁N₃OS

SMILES:

S1CCn2cc(nc12)-c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C25H21N3OS/c29-24(23(18-8-3-1-4-9-18)19-10-5-2-6-11-19)26-21-13-7-12-20(16-21)22-17-28-14-15-30-25(28)27-22/h1-13,16-17,23H,14-15H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.88 kcal/mol

Physical Properties
Molecular Weight: 411.529 g/mol	logS: -7.72419	SlogP: 5.6928	Reactive groups: 0

Topological Properties
Globularity: 0.0623541	Sterimol/B1: 3.23888	Sterimol/B2: 4.10268	Sterimol/B3: 4.79325
Sterimol/B4: 9.01128	Sterimol/L: 17.7474

Surface and Volume Properties
Accessible surface: 691.442	Positive charged surface: 404.249	Negative charged surface: 287.193	Volume: 395
Hydrophobic surface: 573.737	Hydrophilic surface: 117.705

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.