MMsINC Database Search


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MMsINC code: MMs02083999

Type: Neutral
Formula: C₁₇H₁₇N₃O₅S

SMILES:

S(=O)(=O)(Nc1cc2N(CCCc2cc1)C(=O)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17N3O5S/c1-12(21)19-10-2-3-13-4-5-14(11-17(13)19)18-26(24,25)16-8-6-15(7-9-16)20(22)23/h4-9,11,18H,2-3,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5301 kcal/mol

Physical Properties
Molecular Weight: 375.405 g/mol	logS: -4.32605	SlogP: 2.69467	Reactive groups: 0

Topological Properties
Globularity: 0.256192	Sterimol/B1: 2.77803	Sterimol/B2: 2.83193	Sterimol/B3: 6.52247
Sterimol/B4: 7.58566	Sterimol/L: 12.8723

Surface and Volume Properties
Accessible surface: 570.463	Positive charged surface: 295.973	Negative charged surface: 274.49	Volume: 318.25
Hydrophobic surface: 377.75	Hydrophilic surface: 192.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.