MMsINC Database Search


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MMsINC code: MMs02447241

Type: Neutral
Formula: C₁₃H₁₃N₃O₃S

SMILES:

S(=O)(=O)(N\N=C/c1[n+]([O-])cccc1)c1ccc(cc1)C

InChI:

InChI=1/C13H13N3O3S/c1-11-5-7-13(8-6-11)20(18,19)15-14-10-12-4-2-3-9-16(12)17/h2-10,15H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.921 kcal/mol

Physical Properties
Molecular Weight: 291.331 g/mol	logS: -3.21463	SlogP: 0.94082	Reactive groups: 0

Topological Properties
Globularity: 0.126188	Sterimol/B1: 2.3901	Sterimol/B2: 3.08253	Sterimol/B3: 5.33915
Sterimol/B4: 6.23307	Sterimol/L: 14.9876

Surface and Volume Properties
Accessible surface: 501.029	Positive charged surface: 242.419	Negative charged surface: 258.61	Volume: 253.5
Hydrophobic surface: 361.751	Hydrophilic surface: 139.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.