MMsINC Database Search


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MMsINC code: MMs01625500

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)c2c(noc2C)C)ccc1OC

InChI:

InChI=1/C18H23N3O5S/c1-12-17(13(2)26-20-12)18(22)19-14-7-8-15(25-3)16(11-14)27(23,24)21-9-5-4-6-10-21/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8402 kcal/mol

Physical Properties
Molecular Weight: 393.464 g/mol	logS: -3.34609	SlogP: 2.72694	Reactive groups: 0

Topological Properties
Globularity: 0.0606583	Sterimol/B1: 2.19342	Sterimol/B2: 2.24931	Sterimol/B3: 5.33788
Sterimol/B4: 8.91148	Sterimol/L: 16.7647

Surface and Volume Properties
Accessible surface: 636.476	Positive charged surface: 407.27	Negative charged surface: 229.206	Volume: 351.5
Hydrophobic surface: 521.586	Hydrophilic surface: 114.89

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.