MMsINC Database Search


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MMsINC code: MMs01792587

Type: Neutral
Formula: C₁₆H₂₇N₃O₄S

SMILES:

S(CCC(N)C(=O)N1CCC(CC1)C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C16H27N3O4S/c1-24-10-6-12(17)15(21)18-8-4-11(5-9-18)14(20)19-7-2-3-13(19)16(22)23/h11-13H,2-10,17H2,1H3,(H,22,23)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0951 kcal/mol

Physical Properties
Molecular Weight: 357.475 g/mol	logS: -1.46579	SlogP: 0.381	Reactive groups: 0

Topological Properties
Globularity: 0.0866948	Sterimol/B1: 2.33604	Sterimol/B2: 3.22573	Sterimol/B3: 4.77251
Sterimol/B4: 8.65988	Sterimol/L: 16.6633

Surface and Volume Properties
Accessible surface: 618.011	Positive charged surface: 433.12	Negative charged surface: 184.891	Volume: 337.5
Hydrophobic surface: 397.285	Hydrophilic surface: 220.726

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.