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MMsINC code: MMs03153398

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(CCC)C

InChI:

InChI=1/C14H22N2O3S/c1-3-4-11(2)14(17)16-10-9-12-5-7-13(8-6-12)20(15,18)19/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,17)(H2,15,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.9547 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -3.26043	SlogP: 1.42887	Reactive groups: 0

Topological Properties
Globularity: 0.039194	Sterimol/B1: 2.86053	Sterimol/B2: 3.42549	Sterimol/B3: 4.05173
Sterimol/B4: 4.99186	Sterimol/L: 19.6841

Surface and Volume Properties
Accessible surface: 568.839	Positive charged surface: 357.063	Negative charged surface: 211.777	Volume: 286.125
Hydrophobic surface: 354.468	Hydrophilic surface: 214.371

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03153399
PUBCHEM-ZINC04677278