MMsINC Database Search


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MMsINC code: MMs00428955

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

s1ccc(NC(=O)CN2c3c(cccc3)C(=O)N(CC)C2=O)c1C(OC)=O

InChI:

InChI=1/C18H17N3O5S/c1-3-20-16(23)11-6-4-5-7-13(11)21(18(20)25)10-14(22)19-12-8-9-27-15(12)17(24)26-2/h4-9H,3,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9836 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -4.23796	SlogP: 2.5755	Reactive groups: 0

Topological Properties
Globularity: 0.120912	Sterimol/B1: 2.40075	Sterimol/B2: 2.98626	Sterimol/B3: 6.51824
Sterimol/B4: 9.0102	Sterimol/L: 16.793

Surface and Volume Properties
Accessible surface: 625.137	Positive charged surface: 370.251	Negative charged surface: 254.887	Volume: 336
Hydrophobic surface: 482.124	Hydrophilic surface: 143.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.