MMsINC Database Search


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MMsINC code: MMs02537313

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccncc1)C)c1ccccc1

InChI:

InChI=1/C14H15N3O3S/c1-17(21(19,20)13-5-3-2-4-6-13)11-14(18)16-12-7-9-15-10-8-12/h2-10H,11H2,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7778 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -2.03673	SlogP: 1.3408	Reactive groups: 0

Topological Properties
Globularity: 0.0398725	Sterimol/B1: 2.20773	Sterimol/B2: 2.59453	Sterimol/B3: 4.39649
Sterimol/B4: 6.76578	Sterimol/L: 16.3161

Surface and Volume Properties
Accessible surface: 523.917	Positive charged surface: 336.07	Negative charged surface: 187.848	Volume: 276.75
Hydrophobic surface: 415.681	Hydrophilic surface: 108.236

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.