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MMsINC code: MMs01266256

Type: Neutral
Formula: C₁₆H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C[NH+]1CC(CCC1)C

InChI:

InChI=1/C16H25N3O3S/c1-13-3-2-10-19(11-13)12-16(20)18-9-8-14-4-6-15(7-5-14)23(17,21)22/h4-7,13H,2-3,8-12H2,1H3,(H,18,20)(H2,17,21,22)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4331 kcal/mol

Physical Properties
Molecular Weight: 340.468 g/mol	logS: -2.64851	SlogP: -0.69253	Reactive groups: 0

Topological Properties
Globularity: 0.031688	Sterimol/B1: 2.87637	Sterimol/B2: 3.39187	Sterimol/B3: 4.04782
Sterimol/B4: 5.37992	Sterimol/L: 20.4999

Surface and Volume Properties
Accessible surface: 631.77	Positive charged surface: 431.496	Negative charged surface: 200.274	Volume: 327.75
Hydrophobic surface: 415.522	Hydrophilic surface: 216.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01266257
ENAMINE-ZINC02636910