MMsINC Database Search


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MMsINC code: MMs01185675

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

s1cccc1C(=O)NCCc1nc2cc(ccc2n1CC)C(O)=O

InChI:

InChI=1/C17H17N3O3S/c1-2-20-13-6-5-11(17(22)23)10-12(13)19-15(20)7-8-18-16(21)14-4-3-9-24-14/h3-6,9-10H,2,7-8H2,1H3,(H,18,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3465 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.60919	SlogP: 3.05477	Reactive groups: 0

Topological Properties
Globularity: 0.0454722	Sterimol/B1: 2.50983	Sterimol/B2: 3.02768	Sterimol/B3: 4.23371
Sterimol/B4: 7.26214	Sterimol/L: 19.5919

Surface and Volume Properties
Accessible surface: 593.411	Positive charged surface: 323.023	Negative charged surface: 270.389	Volume: 314.75
Hydrophobic surface: 400.169	Hydrophilic surface: 193.242

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

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

MMs01185676
COMGENEX-ZINC06690348