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MMsINC code: MMs01664344

Type: Neutral
Formula: C₁₄H₂₁N₃O₄S

SMILES:

S(=O)(=O)(C)c1cc([N+](=O)[O-])c(NCC2N(CCC2)CC)cc1

InChI:

InChI=1/C14H21N3O4S/c1-3-16-8-4-5-11(16)10-15-13-7-6-12(22(2,20)21)9-14(13)17(18)19/h6-7,9,11,15H,3-5,8,10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6542 kcal/mol

Physical Properties
Molecular Weight: 327.405 g/mol	logS: -2.88974	SlogP: 1.8945	Reactive groups: 0

Topological Properties
Globularity: 0.0699175	Sterimol/B1: 2.15069	Sterimol/B2: 3.55147	Sterimol/B3: 4.19083
Sterimol/B4: 7.28033	Sterimol/L: 15.9963

Surface and Volume Properties
Accessible surface: 556.771	Positive charged surface: 328.791	Negative charged surface: 227.98	Volume: 295.625
Hydrophobic surface: 390.919	Hydrophilic surface: 165.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01664345
ENAMINE-ZINC06507351