MMsINC Database Search


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MMsINC code: MMs03685067

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)COC)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C17H24N2O3S/c1-5-13(12-22-4)18-23(20,21)17-11-7-8-14-15(17)9-6-10-16(14)19(2)3/h6-11,13,18H,5,12H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5561 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.69977	SlogP: 2.6091	Reactive groups: 0

Topological Properties
Globularity: 0.135773	Sterimol/B1: 3.46888	Sterimol/B2: 3.99154	Sterimol/B3: 4.57611
Sterimol/B4: 6.98077	Sterimol/L: 15.4505

Surface and Volume Properties
Accessible surface: 567.837	Positive charged surface: 422.925	Negative charged surface: 139.788	Volume: 323
Hydrophobic surface: 486.443	Hydrophilic surface: 81.394

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.