MMsINC Database Search


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MMsINC code: MMs01585294

Type: Neutral
Formula: C₁₇H₁₉NO₂S₂

SMILES:

S1CCN(S(=O)(=O)c2cc(ccc2)C)C1c1ccc(cc1)C

InChI:

InChI=1/C17H19NO2S2/c1-13-6-8-15(9-7-13)17-18(10-11-21-17)22(19,20)16-5-3-4-14(2)12-16/h3-9,12,17H,10-11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6387 kcal/mol

Physical Properties
Molecular Weight: 333.476 g/mol	logS: -5.03563	SlogP: 3.83524	Reactive groups: 0

Topological Properties
Globularity: 0.120732	Sterimol/B1: 3.43935	Sterimol/B2: 3.75143	Sterimol/B3: 5.27692
Sterimol/B4: 7.13565	Sterimol/L: 15.1109

Surface and Volume Properties
Accessible surface: 558.372	Positive charged surface: 316.121	Negative charged surface: 242.252	Volume: 311.625
Hydrophobic surface: 475.454	Hydrophilic surface: 82.918

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