MMsINC Database Search


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MMsINC code: MMs02771761

Type: Neutral
Formula: C₁₉H₂₉N₃O₄S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C19H29N3O4S/c1-14(2)13-21-27(25,26)17-6-3-15(4-7-17)5-8-18(23)22-11-9-16(10-12-22)19(20)24/h3-4,6-7,14,16,21H,5,8-13H2,1-2H3,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0958 kcal/mol

Physical Properties
Molecular Weight: 395.524 g/mol	logS: -2.52456	SlogP: 1.27737	Reactive groups: 0

Topological Properties
Globularity: 0.0540659	Sterimol/B1: 3.29077	Sterimol/B2: 4.33686	Sterimol/B3: 4.36805
Sterimol/B4: 5.93467	Sterimol/L: 20.1266

Surface and Volume Properties
Accessible surface: 688.907	Positive charged surface: 457.224	Negative charged surface: 231.683	Volume: 375.375
Hydrophobic surface: 440.918	Hydrophilic surface: 247.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.