MMsINC Database Search


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MMsINC code: MMs02612125

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C17H19NO3S/c1-22(20,21)16-10-7-14(8-11-16)9-12-17(19)18-13-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6985 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.38299	SlogP: 2.60547	Reactive groups: 0

Topological Properties
Globularity: 0.0575143	Sterimol/B1: 3.69623	Sterimol/B2: 3.73051	Sterimol/B3: 3.92889
Sterimol/B4: 4.3691	Sterimol/L: 19.4168

Surface and Volume Properties
Accessible surface: 580.667	Positive charged surface: 329.467	Negative charged surface: 251.2	Volume: 302
Hydrophobic surface: 462.477	Hydrophilic surface: 118.19

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.