MMsINC Database Search


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MMsINC code: MMs00930457

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)CC)c1O)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3S/c1-3-13-6-9-16-15(10-13)18(20)17(11-19-16)23(21,22)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6733 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -5.03908	SlogP: 3.64399	Reactive groups: 0

Topological Properties
Globularity: 0.0996269	Sterimol/B1: 2.90521	Sterimol/B2: 3.99588	Sterimol/B3: 4.31367
Sterimol/B4: 6.93262	Sterimol/L: 15.6491

Surface and Volume Properties
Accessible surface: 550.386	Positive charged surface: 318.541	Negative charged surface: 226.667	Volume: 301.625
Hydrophobic surface: 427.589	Hydrophilic surface: 122.797

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.