MMsINC Database Search


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MMsINC code: MMs02002436

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1nccn1-c1ccc(OCC)cc1

InChI:

InChI=1/C21H23N3O3S/c1-3-26-18-9-5-16(6-10-18)23-20(25)15-28-21-22-13-14-24(21)17-7-11-19(12-8-17)27-4-2/h5-14H,3-4,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.66 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -6.08172	SlogP: 4.4005	Reactive groups: 0

Topological Properties
Globularity: 0.018333	Sterimol/B1: 3.18862	Sterimol/B2: 3.21018	Sterimol/B3: 4.50341
Sterimol/B4: 9.49271	Sterimol/L: 21.3544

Surface and Volume Properties
Accessible surface: 720.343	Positive charged surface: 481.621	Negative charged surface: 238.722	Volume: 381.375
Hydrophobic surface: 560.521	Hydrophilic surface: 159.822

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.