MMsINC Database Search


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MMsINC code: MMs00365940

Type: Ionized
Formula: C₁₈H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O4S/c1-15-2-4-16(5-3-15)14-19-10-12-20(13-11-19)26(24,25)18-8-6-17(7-9-18)21(22)23/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9513 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -4.35283	SlogP: 1.25902	Reactive groups: 0

Topological Properties
Globularity: 0.127478	Sterimol/B1: 3.90745	Sterimol/B2: 4.58306	Sterimol/B3: 5.33599
Sterimol/B4: 6.00171	Sterimol/L: 15.5024

Surface and Volume Properties
Accessible surface: 603.333	Positive charged surface: 342.694	Negative charged surface: 260.64	Volume: 345.625
Hydrophobic surface: 439.667	Hydrophilic surface: 163.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00365939
ASINEX-ZINC04724496