MMsINC Database Search


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MMsINC code: MMs02597262

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S

SMILES:

s1cc(c2c1N=CN(CC(=O)Nc1cc(ccc1)C)C2=O)-c1ccc(OCC)cc1

InChI:

InChI=1/C23H21N3O3S/c1-3-29-18-9-7-16(8-10-18)19-13-30-22-21(19)23(28)26(14-24-22)12-20(27)25-17-6-4-5-15(2)11-17/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9838 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -7.22107	SlogP: 4.87652	Reactive groups: 0

Topological Properties
Globularity: 0.0709561	Sterimol/B1: 2.33168	Sterimol/B2: 3.57951	Sterimol/B3: 4.50166
Sterimol/B4: 12.1538	Sterimol/L: 16.3662

Surface and Volume Properties
Accessible surface: 709.383	Positive charged surface: 422.707	Negative charged surface: 286.676	Volume: 392
Hydrophobic surface: 581.825	Hydrophilic surface: 127.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.