MMsINC Database Search


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MMsINC code: MMs02293676

Type: Neutral
Formula: C₁₄H₂₁N₃O₅S

SMILES:

S(=O)(=O)(NC(=O)NC(CCCCN)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H21N3O5S/c1-10-5-7-11(8-6-10)23(21,22)17-14(20)16-12(13(18)19)4-2-3-9-15/h5-8,12H,2-4,9,15H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-19.9987 kcal/mol

Physical Properties
Molecular Weight: 343.404 g/mol	logS: -2.41771	SlogP: 0.56512	Reactive groups: 0

Topological Properties
Globularity: 0.0465226	Sterimol/B1: 3.27543	Sterimol/B2: 3.53048	Sterimol/B3: 4.38365
Sterimol/B4: 6.71115	Sterimol/L: 18.4308

Surface and Volume Properties
Accessible surface: 604.261	Positive charged surface: 382.342	Negative charged surface: 221.919	Volume: 303.75
Hydrophobic surface: 342.638	Hydrophilic surface: 261.623

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.