MMsINC Database Search


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MMsINC code: MMs02102579

Type: Neutral
Formula: C₁₅H₁₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1c2c([nH]nc2)ccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H14N4O3S/c1-10(20)17-11-5-7-12(8-6-11)23(21,22)19-15-4-2-3-14-13(15)9-16-18-14/h2-9,19H,1H3,(H,16,18)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3836 kcal/mol

Physical Properties
Molecular Weight: 330.368 g/mol	logS: -3.53889	SlogP: 2.3221	Reactive groups: 0

Topological Properties
Globularity: 0.166975	Sterimol/B1: 3.30893	Sterimol/B2: 4.34146	Sterimol/B3: 4.64626
Sterimol/B4: 6.86653	Sterimol/L: 14.3198

Surface and Volume Properties
Accessible surface: 533.244	Positive charged surface: 297.673	Negative charged surface: 231.649	Volume: 284.75
Hydrophobic surface: 343.333	Hydrophilic surface: 189.911

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.