MMsINC Database Search


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MMsINC code: MMs02786701

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1[N+](=O)[O-])c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.254 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.37722	SlogP: 2.67612	Reactive groups: 0

Topological Properties
Globularity: 0.118086	Sterimol/B1: 2.81068	Sterimol/B2: 4.4354	Sterimol/B3: 5.28838
Sterimol/B4: 6.50764	Sterimol/L: 16.8343

Surface and Volume Properties
Accessible surface: 598.07	Positive charged surface: 339.467	Negative charged surface: 258.603	Volume: 338.625
Hydrophobic surface: 478.837	Hydrophilic surface: 119.233

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

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Ions/Tautomers related molecules

MMs02786702
PUBCHEM-ZINC01199013