MMsINC Database Search


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MMsINC code: MMs01635822

Type: Neutral
Formula: C₁₇H₁₃NO₄S₂

SMILES:

S(c1ccc(S(=O)(=O)C)cc1[N+](=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO4S2/c1-24(21,22)15-8-9-17(16(11-15)18(19)20)23-14-7-6-12-4-2-3-5-13(12)10-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2623 kcal/mol

Physical Properties
Molecular Weight: 359.426 g/mol	logS: -7.03894	SlogP: 4.3027	Reactive groups: 0

Topological Properties
Globularity: 0.107107	Sterimol/B1: 2.20966	Sterimol/B2: 3.58618	Sterimol/B3: 4.40082
Sterimol/B4: 8.10072	Sterimol/L: 15.3875

Surface and Volume Properties
Accessible surface: 556.442	Positive charged surface: 233.794	Negative charged surface: 313.38	Volume: 302.5
Hydrophobic surface: 393.883	Hydrophilic surface: 162.559

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