MMsINC Database Search


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MMsINC code: MMs00637811

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

s1c2N=CN(CC(=O)N3CCOCC3)C(=O)c2c(-c2ccc(OCC)cc2)c1C

InChI:

InChI=1/C21H23N3O4S/c1-3-28-16-6-4-15(5-7-16)18-14(2)29-20-19(18)21(26)24(13-22-20)12-17(25)23-8-10-27-11-9-23/h4-7,13H,3,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6658 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -5.42217	SlogP: 3.09662	Reactive groups: 0

Topological Properties
Globularity: 0.0782901	Sterimol/B1: 2.13248	Sterimol/B2: 3.26728	Sterimol/B3: 4.10714
Sterimol/B4: 11.4304	Sterimol/L: 16.7203

Surface and Volume Properties
Accessible surface: 685.455	Positive charged surface: 472.855	Negative charged surface: 212.599	Volume: 379.375
Hydrophobic surface: 560.203	Hydrophilic surface: 125.252

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.