MMsINC Database Search


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MMsINC code: MMs01726512

Type: Neutral
Formula: C₁₅H₂₃N₃O₄S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C1(N)CCCCC1

InChI:

InChI=1/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.813 kcal/mol

Physical Properties
Molecular Weight: 341.432 g/mol	logS: -2.81274	SlogP: 0.2797	Reactive groups: 0

Topological Properties
Globularity: 0.0892864	Sterimol/B1: 2.42821	Sterimol/B2: 2.80755	Sterimol/B3: 4.50149
Sterimol/B4: 5.84267	Sterimol/L: 15.1627

Surface and Volume Properties
Accessible surface: 556.444	Positive charged surface: 327.503	Negative charged surface: 204.758	Volume: 304
Hydrophobic surface: 303.182	Hydrophilic surface: 253.262

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs01726513
FDA-ZINC03830608