MMsINC Database Search


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MMsINC code: MMs02669128

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(NC(CC)(C#C)C)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C17H19NO3S/c1-5-17(3,6-2)18-22(19,20)16-12-11-15(21-4)13-9-7-8-10-14(13)16/h1,7-12,18H,6H2,2-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2588 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -4.92596	SlogP: 2.92861	Reactive groups: 0

Topological Properties
Globularity: 0.199465	Sterimol/B1: 2.12133	Sterimol/B2: 4.38781	Sterimol/B3: 5.99515
Sterimol/B4: 6.84915	Sterimol/L: 13.2047

Surface and Volume Properties
Accessible surface: 524.804	Positive charged surface: 307.696	Negative charged surface: 210.587	Volume: 301
Hydrophobic surface: 425.453	Hydrophilic surface: 99.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.