MMsINC Database Search


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MMsINC code: MMs01070749

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC)CC)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C17H24N2O3S/c1-5-7-10-19(6-2)23(20,21)17-12-15(9-8-13(17)3)16-11-14(4)18-22-16/h8-9,11-12H,5-7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.457 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -4.18524	SlogP: 3.76914	Reactive groups: 0

Topological Properties
Globularity: 0.298495	Sterimol/B1: 2.20095	Sterimol/B2: 2.26189	Sterimol/B3: 7.85962
Sterimol/B4: 9.83403	Sterimol/L: 13.795

Surface and Volume Properties
Accessible surface: 581.999	Positive charged surface: 361.379	Negative charged surface: 220.621	Volume: 325.375
Hydrophobic surface: 471.869	Hydrophilic surface: 110.13

Pharmacophoric Properties
Hydrogen bond donors: 0	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.