MMsINC Database Search


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MMsINC code: MMs01672610

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

s1cc(nc1NC(=O)c1cccnc1OCC)-c1cc(OCC)ccc1OCC

InChI:

InChI=1/C21H23N3O4S/c1-4-26-14-9-10-18(27-5-2)16(12-14)17-13-29-21(23-17)24-19(25)15-8-7-11-22-20(15)28-6-3/h7-13H,4-6H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.251 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -5.40731	SlogP: 4.6535	Reactive groups: 0

Topological Properties
Globularity: 0.00653962	Sterimol/B1: 2.37596	Sterimol/B2: 2.38584	Sterimol/B3: 3.02776
Sterimol/B4: 9.25623	Sterimol/L: 20.38

Surface and Volume Properties
Accessible surface: 718.077	Positive charged surface: 491.519	Negative charged surface: 226.558	Volume: 388.25
Hydrophobic surface: 585.018	Hydrophilic surface: 133.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.