MMsINC Database Search


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MMsINC code: MMs00321600

Type: Ionized
Formula: C₁₈H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.704 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -4.03938	SlogP: 1.25902	Reactive groups: 0

Topological Properties
Globularity: 0.11904	Sterimol/B1: 2.38506	Sterimol/B2: 4.49021	Sterimol/B3: 4.79033
Sterimol/B4: 7.62648	Sterimol/L: 16.5764

Surface and Volume Properties
Accessible surface: 615.985	Positive charged surface: 343.496	Negative charged surface: 272.489	Volume: 346.25
Hydrophobic surface: 455.389	Hydrophilic surface: 160.596

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:

MMs00321599
ASINEX-ZINC04247416