MMsINC Database Search


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MMsINC code: MMs00288822

Type: Ionized
Formula: C₁₇H₂₇N₄O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CCNC(=O)C(=O)Nc1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H26N4O4S/c1-13-4-5-15(12-14(13)2)19-17(23)16(22)18-6-7-20-8-10-21(11-9-20)26(3,24)25/h4-5,12H,6-11H2,1-3H3,(H,18,22)(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3178 kcal/mol

Physical Properties
Molecular Weight: 383.493 g/mol	logS: -2.61376	SlogP: -1.48176	Reactive groups: 0

Topological Properties
Globularity: 0.022486	Sterimol/B1: 3.29232	Sterimol/B2: 3.40354	Sterimol/B3: 3.60386
Sterimol/B4: 5.2949	Sterimol/L: 21.3857

Surface and Volume Properties
Accessible surface: 669.272	Positive charged surface: 437.339	Negative charged surface: 231.933	Volume: 360.25
Hydrophobic surface: 479.318	Hydrophilic surface: 189.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00288821
ASINEX-ZINC03465231