MMsINC Database Search


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MMsINC code: MMs02089261

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCCC1C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C17H20N2O3S2/c1-12-7-8-13(2)14(11-12)18-17(20)15-5-3-9-19(15)24(21,22)16-6-4-10-23-16/h4,6-8,10-11,15H,3,5,9H2,1-2H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1359 kcal/mol

Physical Properties
Molecular Weight: 364.49 g/mol	logS: -4.44665	SlogP: 3.15674	Reactive groups: 0

Topological Properties
Globularity: 0.169378	Sterimol/B1: 2.2133	Sterimol/B2: 2.91158	Sterimol/B3: 6.32805
Sterimol/B4: 7.55746	Sterimol/L: 16.245

Surface and Volume Properties
Accessible surface: 602.326	Positive charged surface: 335.104	Negative charged surface: 267.221	Volume: 326.375
Hydrophobic surface: 539.683	Hydrophilic surface: 62.643

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.