MMsINC Database Search


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MMsINC code: MMs00069578

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CC(C)(C)C)cc1

InChI:

InChI=1/C16H24N2O3S/c1-16(2,3)12-15(19)17-13-6-8-14(9-7-13)22(20,21)18-10-4-5-11-18/h6-9H,4-5,10-12H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0652 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.8077	SlogP: 2.8458	Reactive groups: 0

Topological Properties
Globularity: 0.067165	Sterimol/B1: 2.06339	Sterimol/B2: 3.6627	Sterimol/B3: 4.57609
Sterimol/B4: 6.19824	Sterimol/L: 17.1359

Surface and Volume Properties
Accessible surface: 579.368	Positive charged surface: 384.279	Negative charged surface: 195.089	Volume: 311.25
Hydrophobic surface: 437.06	Hydrophilic surface: 142.308

Pharmacophoric Properties
Hydrogen bond donors: 1	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.