MMsINC Database Search


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MMsINC code: MMs02634458

Type: Neutral
Formula: C₁₈H₁₅NO₃S

SMILES:

s1cc(NC(=O)c2c3OCCCOc3ccc2)c2c1cccc2

InChI:

InChI=1/C18H15NO3S/c20-18(19-14-11-23-16-8-2-1-5-12(14)16)13-6-3-7-15-17(13)22-10-4-9-21-15/h1-3,5-8,11H,4,9-10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.721 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -5.30667	SlogP: 4.3149	Reactive groups: 0

Topological Properties
Globularity: 0.0179152	Sterimol/B1: 2.47263	Sterimol/B2: 3.0731	Sterimol/B3: 4.22586
Sterimol/B4: 6.23861	Sterimol/L: 16.7844

Surface and Volume Properties
Accessible surface: 542.206	Positive charged surface: 308.257	Negative charged surface: 228.385	Volume: 295
Hydrophobic surface: 501.216	Hydrophilic surface: 40.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.