MMsINC Database Search


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MMsINC code: MMs00388067

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

s1cccc1C(=O)NCC(=O)N(CC(=O)NC(C)(C)C)c1ccc(cc1C)C

InChI:

InChI=1/C21H27N3O3S/c1-14-8-9-16(15(2)11-14)24(13-18(25)23-21(3,4)5)19(26)12-22-20(27)17-7-6-10-28-17/h6-11H,12-13H2,1-5H3,(H,22,27)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.746 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -5.01671	SlogP: 3.04264	Reactive groups: 0

Topological Properties
Globularity: 0.129596	Sterimol/B1: 2.07003	Sterimol/B2: 2.81152	Sterimol/B3: 5.9443
Sterimol/B4: 11.9585	Sterimol/L: 17.4389

Surface and Volume Properties
Accessible surface: 699.492	Positive charged surface: 410.398	Negative charged surface: 289.094	Volume: 390.5
Hydrophobic surface: 554.752	Hydrophilic surface: 144.74

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.