MMsINC Database Search


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MMsINC code: MMs01716218

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)CCc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C21H25N3O3S/c1-3-24(4-2)28(26,27)18-9-7-8-17(14-18)23-21(25)13-12-16-15-22-20-11-6-5-10-19(16)20/h5-11,14-15,22H,3-4,12-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5456 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -4.15614	SlogP: 3.76967	Reactive groups: 0

Topological Properties
Globularity: 0.0359965	Sterimol/B1: 2.90582	Sterimol/B2: 3.05879	Sterimol/B3: 4.57018
Sterimol/B4: 7.498	Sterimol/L: 19.6399

Surface and Volume Properties
Accessible surface: 678.377	Positive charged surface: 411.118	Negative charged surface: 262.577	Volume: 379.125
Hydrophobic surface: 495.515	Hydrophilic surface: 182.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.