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SIAL-ZINC04523361

MMsINC code: MMs03916778

Type: Neutral
Formula: C₁₆H₁₉N₃O₄S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1

InChI:

InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.703 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.411 g/mol	logS: -3.1095	SlogP: 0.4136	Reactive groups: 0

Topological Properties
Globularity: 0.112935	Sterimol/B1: 3.0567	Sterimol/B2: 3.44099	Sterimol/B3: 4.5585
Sterimol/B4: 6.54548	Sterimol/L: 14.7893

Surface and Volume Properties
Accessible surface: 556.815	Positive charged surface: 281.673	Negative charged surface: 241.163	Volume: 311.875
Hydrophobic surface: 293.858	Hydrophilic surface: 262.957

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

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

MMs03916779
SIAL-ZINC04523361