MMsINC Database Search


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MMsINC code: MMs01859821

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C21H23N3O4S/c1-2-28-21(25)16-9-12-24(13-10-16)29(26,27)18-7-5-6-17(14-18)19-15-23-11-4-3-8-20(23)22-19/h3-8,11,14-16H,2,9-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8344 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -3.9687	SlogP: 3.0114	Reactive groups: 0

Topological Properties
Globularity: 0.0369143	Sterimol/B1: 2.5356	Sterimol/B2: 4.64861	Sterimol/B3: 5.80324
Sterimol/B4: 6.66297	Sterimol/L: 21.6305

Surface and Volume Properties
Accessible surface: 688.234	Positive charged surface: 416.279	Negative charged surface: 271.955	Volume: 380.25
Hydrophobic surface: 551.146	Hydrophilic surface: 137.088

Pharmacophoric Properties
Hydrogen bond donors: 0	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.