MMsINC Database Search


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MMsINC code: MMs01013800

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCc1ccc(OCC)cc1

InChI:

InChI=1/C21H23N3O3S/c1-2-27-17-6-3-15(4-7-17)14-22-20(25)16-5-8-18-19(13-16)28-21(23-18)24-9-11-26-12-10-24/h3-8,13H,2,9-12,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.167 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.18224	SlogP: 3.728	Reactive groups: 0

Topological Properties
Globularity: 0.0219248	Sterimol/B1: 2.31253	Sterimol/B2: 3.57554	Sterimol/B3: 4.00237
Sterimol/B4: 7.62035	Sterimol/L: 22.3304

Surface and Volume Properties
Accessible surface: 695.848	Positive charged surface: 471.533	Negative charged surface: 224.315	Volume: 371.625
Hydrophobic surface: 571.803	Hydrophilic surface: 124.045

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.