MMsINC Database Search


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MMsINC code: MMs00388070

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

s1cccc1C(=O)NCC(=O)N(CC(=O)NC(C)(C)C)c1cc(ccc1C)C

InChI:

InChI=1/C21H27N3O3S/c1-14-8-9-15(2)16(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)=101.955 kcal/mol

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

Topological Properties
Globularity: 0.163224	Sterimol/B1: 2.04405	Sterimol/B2: 3.24516	Sterimol/B3: 7.5978
Sterimol/B4: 9.56876	Sterimol/L: 17.5781

Surface and Volume Properties
Accessible surface: 699.305	Positive charged surface: 407.349	Negative charged surface: 291.956	Volume: 391.625
Hydrophobic surface: 555.744	Hydrophilic surface: 143.561

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.