MMsINC Database Search


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MMsINC code: MMs00450899

Type: Neutral
Formula: C₁₆H₂₉N₃O₄S

SMILES:

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

InChI:

InChI=1/C16H29N3O4S/c1-10(2)13(16(22)23)18-14(20)11-4-7-19(8-5-11)15(21)12(17)6-9-24-3/h10-13H,4-9,17H2,1-3H3,(H,18,20)(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)=77.8666 kcal/mol

Physical Properties
Molecular Weight: 359.491 g/mol	logS: -1.75015	SlogP: 0.5308	Reactive groups: 0

Topological Properties
Globularity: 0.0889896	Sterimol/B1: 2.14629	Sterimol/B2: 5.62285	Sterimol/B3: 6.02996
Sterimol/B4: 6.60833	Sterimol/L: 15.7319

Surface and Volume Properties
Accessible surface: 627.71	Positive charged surface: 430.229	Negative charged surface: 197.482	Volume: 344.625
Hydrophobic surface: 362.555	Hydrophilic surface: 265.155

Pharmacophoric Properties
Hydrogen bond donors: 4	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.