MMsINC Database Search


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MMsINC code: MMs02633479

Type: Neutral
Formula: C₁₂H₁₄N₆O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1)NC(=O)Nc1nc(cc(OC)n1)C

InChI:

InChI=1/C12H14N6O4S/c1-8-7-10(22-2)15-11(14-8)16-12(19)18-23(20,21)17-9-5-3-4-6-13-9/h3-7H,1-2H3,(H,13,17)(H2,14,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-73.4327 kcal/mol

Physical Properties
Molecular Weight: 338.348 g/mol	logS: -2.40518	SlogP: 0.66702	Reactive groups: 0

Topological Properties
Globularity: 0.149872	Sterimol/B1: 2.45717	Sterimol/B2: 4.05389	Sterimol/B3: 5.19687
Sterimol/B4: 7.96818	Sterimol/L: 14.3518

Surface and Volume Properties
Accessible surface: 562.621	Positive charged surface: 373.985	Negative charged surface: 188.635	Volume: 279.25
Hydrophobic surface: 370.728	Hydrophilic surface: 191.893

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.