MMsINC Database Search


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MMsINC code: MMs00753839

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(=O)N)CC)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O4S/c1-3-21(26(24,25)16-10-4-13(2)5-11-16)12-17(22)20-15-8-6-14(7-9-15)18(19)23/h4-11H,3,12H2,1-2H3,(H2,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0272 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.34812	SlogP: 1.74322	Reactive groups: 0

Topological Properties
Globularity: 0.0368522	Sterimol/B1: 2.35508	Sterimol/B2: 2.53111	Sterimol/B3: 5.42995
Sterimol/B4: 6.80682	Sterimol/L: 19.7608

Surface and Volume Properties
Accessible surface: 621.691	Positive charged surface: 357.648	Negative charged surface: 264.043	Volume: 344
Hydrophobic surface: 406.329	Hydrophilic surface: 215.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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.