MMsINC Database Search


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MMsINC code: MMs03660370

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S(=O)(=O)(N\N=C(/C)\c1ccc(-n2ccnc2)cc1)c1ccccc1

InChI:

InChI=1/C17H16N4O2S/c1-14(19-20-24(22,23)17-5-3-2-4-6-17)15-7-9-16(10-8-15)21-12-11-18-13-21/h2-13,20H,1H3/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.971 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -4.14089	SlogP: 2.5748	Reactive groups: 0

Topological Properties
Globularity: 0.0658301	Sterimol/B1: 2.28586	Sterimol/B2: 2.77209	Sterimol/B3: 5.38592
Sterimol/B4: 8.0965	Sterimol/L: 16.9082

Surface and Volume Properties
Accessible surface: 578.032	Positive charged surface: 310.504	Negative charged surface: 267.528	Volume: 311.625
Hydrophobic surface: 453.624	Hydrophilic surface: 124.408

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.