MMsINC Database Search


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MMsINC code: MMs00388060

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

s1cccc1C(=O)NCC(=O)N(CC(=O)NC(C)(C)C)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.356 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -5.37146	SlogP: 2.98817	Reactive groups: 0

Topological Properties
Globularity: 0.0881798	Sterimol/B1: 2.33239	Sterimol/B2: 3.09196	Sterimol/B3: 4.56938
Sterimol/B4: 11.995	Sterimol/L: 17.9906

Surface and Volume Properties
Accessible surface: 709.377	Positive charged surface: 421.301	Negative charged surface: 288.076	Volume: 390.25
Hydrophobic surface: 536.573	Hydrophilic surface: 172.804

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.