MMsINC Database Search


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MMsINC code: MMs02110555

Type: Neutral
Formula: C₁₄H₁₃N₃O₃S

SMILES:

S(CC(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccc(N)cc1

InChI:

InChI=1/C14H13N3O3S/c15-10-4-6-13(7-5-10)21-9-14(18)16-11-2-1-3-12(8-11)17(19)20/h1-8H,9,15H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2397 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -4.91382	SlogP: 2.9078	Reactive groups: 0

Topological Properties
Globularity: 0.0115252	Sterimol/B1: 2.10705	Sterimol/B2: 2.50177	Sterimol/B3: 3.21525
Sterimol/B4: 6.09456	Sterimol/L: 18.7311

Surface and Volume Properties
Accessible surface: 534.443	Positive charged surface: 267.211	Negative charged surface: 267.232	Volume: 266.25
Hydrophobic surface: 313.456	Hydrophilic surface: 220.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.