MMsINC Database Search


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MMsINC code: MMs00388058

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

s1cccc1C(=O)NCC(=O)N(Cc1ccc(cc1)C)CC(=O)NC(C)(C)C

InChI:

InChI=1/C21H27N3O3S/c1-15-7-9-16(10-8-15)13-24(14-18(25)23-21(2,3)4)19(26)12-22-20(27)17-6-5-11-28-17/h5-11H,12-14H2,1-4H3,(H,22,27)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3336 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -4.80028	SlogP: 2.99622	Reactive groups: 0

Topological Properties
Globularity: 0.0944497	Sterimol/B1: 2.51023	Sterimol/B2: 3.09995	Sterimol/B3: 4.85255
Sterimol/B4: 11.934	Sterimol/L: 17.1398

Surface and Volume Properties
Accessible surface: 712.267	Positive charged surface: 412.549	Negative charged surface: 299.718	Volume: 396
Hydrophobic surface: 557.746	Hydrophilic surface: 154.521

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.