MMsINC Database Search


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MMsINC code: MMs00206116

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)c1ncc(n1C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H21N3O3S/c1-14(25)15-4-8-17(9-5-15)23-20(26)13-28-21-22-12-19(24(21)2)16-6-10-18(27-3)11-7-16/h4-12H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.88 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -6.26051	SlogP: 4.3883	Reactive groups: 0

Topological Properties
Globularity: 0.00966076	Sterimol/B1: 2.5575	Sterimol/B2: 3.26232	Sterimol/B3: 3.82652
Sterimol/B4: 4.27304	Sterimol/L: 25.0579

Surface and Volume Properties
Accessible surface: 687.454	Positive charged surface: 450.934	Negative charged surface: 236.52	Volume: 373
Hydrophobic surface: 538.685	Hydrophilic surface: 148.769

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.