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MMsINC code: MMs00776104

Type: Neutral
Formula: C₁₁H₁₅N₃O₂S

SMILES:

S=C(Nc1ccc([N+](=O)[O-])cc1)NC(CC)C

InChI:

InChI=1/C11H15N3O2S/c1-3-8(2)12-11(17)13-9-4-6-10(7-5-9)14(15)16/h4-8H,3H2,1-2H3,(H2,12,13,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3996 kcal/mol

Physical Properties
Molecular Weight: 253.326 g/mol	logS: -4.29125	SlogP: 2.6797	Reactive groups: 0

Topological Properties
Globularity: 0.0478903	Sterimol/B1: 2.21509	Sterimol/B2: 2.57672	Sterimol/B3: 3.83205
Sterimol/B4: 5.66651	Sterimol/L: 14.8659

Surface and Volume Properties
Accessible surface: 473.273	Positive charged surface: 249.359	Negative charged surface: 223.913	Volume: 235
Hydrophobic surface: 274.105	Hydrophilic surface: 199.168

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