MMsINC Database Search


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MMsINC code: MMs03083599

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc([N+](=O)[O-])ccc1N1CCc2c(C1)cccc2

InChI:

InChI=1/C17H19N3O4S/c1-18(2)25(23,24)17-11-15(20(21)22)7-8-16(17)19-10-9-13-5-3-4-6-14(13)12-19/h3-8,11H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.446 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -3.96785	SlogP: 2.67417	Reactive groups: 0

Topological Properties
Globularity: 0.175257	Sterimol/B1: 3.38976	Sterimol/B2: 3.92581	Sterimol/B3: 4.43241
Sterimol/B4: 6.9576	Sterimol/L: 15.6439

Surface and Volume Properties
Accessible surface: 538.072	Positive charged surface: 312.342	Negative charged surface: 225.73	Volume: 319
Hydrophobic surface: 401.128	Hydrophilic surface: 136.944

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.