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MMsINC code: MMs01698147

Type: Ionized
Formula: C₁₆H₂₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CC1CCCCC1

InChI:

InChI=1/C16H24N2O3S/c17-22(20,21)15-8-6-13(7-9-15)10-11-18-16(19)12-14-4-2-1-3-5-14/h6-9,14H,1-5,10-12H2,(H3,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0771 kcal/mol

Physical Properties
Molecular Weight: 323.437 g/mol	logS: -4.52667	SlogP: 2.28727	Reactive groups: 0

Topological Properties
Globularity: 0.0319071	Sterimol/B1: 2.456	Sterimol/B2: 3.59324	Sterimol/B3: 3.65291
Sterimol/B4: 5.54787	Sterimol/L: 19.8862

Surface and Volume Properties
Accessible surface: 597.353	Positive charged surface: 376.482	Negative charged surface: 220.871	Volume: 310.25
Hydrophobic surface: 446.948	Hydrophilic surface: 150.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01698146
ENAMINE-ZINC06788380