MMsINC Database Search


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MMsINC code: MMs01258253

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)CN2CCCc3c2cccc3)cc1

InChI:

InChI=1/C21H25N3O4S/c25-21(16-23-11-3-5-17-4-1-2-6-20(17)23)22-18-7-9-19(10-8-18)29(26,27)24-12-14-28-15-13-24/h1-2,4,6-10H,3,5,11-16H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.49 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -3.8994	SlogP: 2.09877	Reactive groups: 0

Topological Properties
Globularity: 0.0500765	Sterimol/B1: 3.23876	Sterimol/B2: 3.81599	Sterimol/B3: 4.94277
Sterimol/B4: 6.74606	Sterimol/L: 20.0145

Surface and Volume Properties
Accessible surface: 666.187	Positive charged surface: 453.401	Negative charged surface: 212.786	Volume: 379.625
Hydrophobic surface: 552.373	Hydrophilic surface: 113.814

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.