MMsINC Database Search


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MMsINC code: MMs01524833

Type: Neutral
Formula: C₁₆H₁₇N₃O₅S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C16H17N3O5S2/c1-12-4-5-13(11-14(12)19(21)22)16(20)17-6-8-18(9-7-17)26(23,24)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.055 kcal/mol

Physical Properties
Molecular Weight: 395.46 g/mol	logS: -4.19747	SlogP: 2.11142	Reactive groups: 0

Topological Properties
Globularity: 0.104935	Sterimol/B1: 3.22912	Sterimol/B2: 3.57606	Sterimol/B3: 5.19739
Sterimol/B4: 6.53438	Sterimol/L: 16.7282

Surface and Volume Properties
Accessible surface: 596.138	Positive charged surface: 286.591	Negative charged surface: 309.547	Volume: 328.375
Hydrophobic surface: 437.071	Hydrophilic surface: 159.067

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: no related molecules available.