MMsINC Database Search


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MMsINC code: MMs02764826

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C14H15N3O3S/c1-17(2)21(19,20)13-7-3-5-11(9-13)14(18)16-12-6-4-8-15-10-12/h3-10H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8775 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -2.01029	SlogP: 1.5842	Reactive groups: 0

Topological Properties
Globularity: 0.0370421	Sterimol/B1: 2.02078	Sterimol/B2: 3.00478	Sterimol/B3: 4.30283
Sterimol/B4: 7.48526	Sterimol/L: 16.5832

Surface and Volume Properties
Accessible surface: 524.299	Positive charged surface: 348.202	Negative charged surface: 176.097	Volume: 271.5
Hydrophobic surface: 414.654	Hydrophilic surface: 109.645

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.