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MMsINC code: MMs01443647

Type: Ionized
Formula: C₁₅H₂₂N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(C(=O)N1CCOCC1)C

InChI:

InChI=1/C15H22N3O4S/c1-12(15(19)18-8-10-22-11-9-18)17-7-6-13-2-4-14(5-3-13)23(16,20)21/h2-5,12,17H,6-11H2,1H3,(H-,16,20,21)/q-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8198 kcal/mol

Physical Properties
Molecular Weight: 340.424 g/mol	logS: -2.12312	SlogP: 0.03757	Reactive groups: 0

Topological Properties
Globularity: 0.056227	Sterimol/B1: 2.10212	Sterimol/B2: 2.56114	Sterimol/B3: 5.24781
Sterimol/B4: 5.3743	Sterimol/L: 19.0579

Surface and Volume Properties
Accessible surface: 595.393	Positive charged surface: 373.998	Negative charged surface: 221.394	Volume: 313.875
Hydrophobic surface: 417.419	Hydrophilic surface: 177.974

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

MMs01443646
ENAMINE-ZINC03440351