MMsINC Database Search


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MMsINC code: MMs01066387

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC1CCC(CC1)C)c1ccc(cc1)-c1onc(c1)C

InChI:

InChI=1/C17H22N2O3S/c1-12-3-7-15(8-4-12)19-23(20,21)16-9-5-14(6-10-16)17-11-13(2)18-22-17/h5-6,9-12,15,19H,3-4,7-8H2,1-2H3/t12-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8154 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.56414	SlogP: 3.50702	Reactive groups: 0

Topological Properties
Globularity: 0.0751335	Sterimol/B1: 2.69571	Sterimol/B2: 3.72579	Sterimol/B3: 3.77637
Sterimol/B4: 8.26917	Sterimol/L: 16.6039

Surface and Volume Properties
Accessible surface: 586.342	Positive charged surface: 347.96	Negative charged surface: 238.382	Volume: 314.875
Hydrophobic surface: 462.901	Hydrophilic surface: 123.441

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

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.