MMsINC Database Search


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MMsINC code: MMs02373388

Type: Neutral
Formula: C₁₇H₁₉NO₃S

SMILES:

S(=O)(=O)(N1CC(O)(C1C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO3S/c1-13-8-10-16(11-9-13)22(20,21)18-12-17(19,14(18)2)15-6-4-3-5-7-15/h3-11,14,19H,12H2,1-2H3/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9432 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.81377	SlogP: 2.58712	Reactive groups: 0

Topological Properties
Globularity: 0.110734	Sterimol/B1: 2.92692	Sterimol/B2: 3.40207	Sterimol/B3: 4.90445
Sterimol/B4: 6.6045	Sterimol/L: 16.4106

Surface and Volume Properties
Accessible surface: 538.143	Positive charged surface: 262.057	Negative charged surface: 242.083	Volume: 299.875
Hydrophobic surface: 430.12	Hydrophilic surface: 108.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.