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NCID-ZINC04962381

MMsINC code: MMs02419084

Type: Neutral
Formula: C₁₈H₂₃N₃O₇S

SMILES:

S(CC(=O)c1ccccc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

InChI:

InChI=1/C18H23N3O7S/c19-12(18(27)28)6-7-15(23)21-13(17(26)20-8-16(24)25)9-29-10-14(22)11-4-2-1-3-5-11/h1-5,12-13H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8584 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.462 g/mol	logS: -2.79354	SlogP: -0.5198	Reactive groups: 0

Topological Properties
Globularity: 0.0293798	Sterimol/B1: 2.77197	Sterimol/B2: 3.24557	Sterimol/B3: 3.87089
Sterimol/B4: 11.5868	Sterimol/L: 20.4606

Surface and Volume Properties
Accessible surface: 736.406	Positive charged surface: 445.035	Negative charged surface: 291.371	Volume: 375.25
Hydrophobic surface: 357.577	Hydrophilic surface: 378.829

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	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: 0

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Ions/Tautomers related molecules

MMs02419085
NCID-ZINC04962381