MMsINC Database Search


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MMsINC code: MMs00983508

Type: Neutral
Formula: C₁₈H₁₅NO₃S

SMILES:

s1c-2c(cc1C(=O)N(Cc1occc1)C)COc1c-2cccc1

InChI:

InChI=1/C18H15NO3S/c1-19(10-13-5-4-8-21-13)18(20)16-9-12-11-22-15-7-3-2-6-14(15)17(12)23-16/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.105 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -5.31912	SlogP: 4.7055	Reactive groups: 0

Topological Properties
Globularity: 0.056442	Sterimol/B1: 2.64905	Sterimol/B2: 3.1114	Sterimol/B3: 4.4224
Sterimol/B4: 6.6696	Sterimol/L: 16.679

Surface and Volume Properties
Accessible surface: 549.37	Positive charged surface: 320.195	Negative charged surface: 229.175	Volume: 297.75
Hydrophobic surface: 482.26	Hydrophilic surface: 67.11

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.