MMsINC Database Search


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MMsINC code: MMs01694513

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2c3ncccc3ccc2)CC)CC1

InChI:

InChI=1/C17H20N2O4S/c1-2-19(14-8-10-24(21,22)12-14)16(20)11-23-15-7-3-5-13-6-4-9-18-17(13)15/h3-7,9,14H,2,8,10-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1848 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -2.87937	SlogP: 1.6492	Reactive groups: 0

Topological Properties
Globularity: 0.0523206	Sterimol/B1: 2.47167	Sterimol/B2: 2.56668	Sterimol/B3: 4.65546
Sterimol/B4: 8.20239	Sterimol/L: 16.2444

Surface and Volume Properties
Accessible surface: 577.376	Positive charged surface: 342.005	Negative charged surface: 230.192	Volume: 315.125
Hydrophobic surface: 442.044	Hydrophilic surface: 135.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.