MMsINC Database Search


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MMsINC code: MMs02374649

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N2Cc3c4c5c2ccnc5ccc4[nH]c3)cc1)C

InChI:

InChI=1/C19H16N4O2S/c1-26(24,25)22-13-2-4-14(5-3-13)23-11-12-10-21-15-6-7-16-19(18(12)15)17(23)8-9-20-16/h2-10,21-22H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1807 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -3.97497	SlogP: 4.0057	Reactive groups: 0

Topological Properties
Globularity: 0.0623442	Sterimol/B1: 3.15133	Sterimol/B2: 3.83087	Sterimol/B3: 4.16634
Sterimol/B4: 6.56624	Sterimol/L: 16.74

Surface and Volume Properties
Accessible surface: 572.59	Positive charged surface: 337.008	Negative charged surface: 226.767	Volume: 322
Hydrophobic surface: 399.417	Hydrophilic surface: 173.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.