MMsINC Database Search


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MMsINC code: MMs00601292

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S=C(Nc1ccccc1)NCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H15N3O3S/c19-14(11-6-8-13(9-7-11)18(20)21)10-16-15(22)17-12-4-2-1-3-5-12/h1-9,14,19H,10H2,(H2,16,17,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.488 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -5.00042	SlogP: 2.7103	Reactive groups: 0

Topological Properties
Globularity: 0.0508283	Sterimol/B1: 3.07502	Sterimol/B2: 3.31354	Sterimol/B3: 4.58465
Sterimol/B4: 4.66558	Sterimol/L: 18.1827

Surface and Volume Properties
Accessible surface: 552.378	Positive charged surface: 270.156	Negative charged surface: 282.222	Volume: 285.375
Hydrophobic surface: 344.021	Hydrophilic surface: 208.357

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.