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MMsINC code: MMs01664346

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6812 kcal/mol

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

Topological Properties
Globularity: 0.054392	Sterimol/B1: 2.27117	Sterimol/B2: 3.33841	Sterimol/B3: 4.00342
Sterimol/B4: 7.81546	Sterimol/L: 15.6964

Surface and Volume Properties
Accessible surface: 562.351	Positive charged surface: 328.627	Negative charged surface: 233.724	Volume: 296.25
Hydrophobic surface: 396.566	Hydrophilic surface: 165.785

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

MMs01664347
ENAMINE-ZINC06507352