MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02163745

Type: Ionized
Formula: C₁₃H₁₈N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C13H18N3O4S/c1-9-5-10(2)8-15(7-9)12-4-3-11(21(14,19)20)6-13(12)16(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H-,14,19,20)/q-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9772 kcal/mol

Physical Properties
Molecular Weight: 312.37 g/mol	logS: -3.51121	SlogP: 2.0487	Reactive groups: 0

Topological Properties
Globularity: 0.142453	Sterimol/B1: 2.40042	Sterimol/B2: 2.57143	Sterimol/B3: 5.19465
Sterimol/B4: 6.21561	Sterimol/L: 13.8983

Surface and Volume Properties
Accessible surface: 498.513	Positive charged surface: 264.255	Negative charged surface: 234.258	Volume: 275
Hydrophobic surface: 293.858	Hydrophilic surface: 204.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02163744
MAYBRIDGE-ZINC04300115