MMsINC Database Search


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MMsINC code: MMs00932176

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S₂

SMILES:

S(=O)(=O)(c1cnc(SCC(=O)Nc2ccc(cc2)C)nc1N)c1ccccc1

InChI:

InChI=1/C19H18N4O3S2/c1-13-7-9-14(10-8-13)22-17(24)12-27-19-21-11-16(18(20)23-19)28(25,26)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,22,24)(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.438 kcal/mol

Physical Properties
Molecular Weight: 414.51 g/mol	logS: -6.37792	SlogP: 2.93082	Reactive groups: 0

Topological Properties
Globularity: 0.0320054	Sterimol/B1: 3.23878	Sterimol/B2: 4.30335	Sterimol/B3: 4.81584
Sterimol/B4: 5.15892	Sterimol/L: 21.2398

Surface and Volume Properties
Accessible surface: 669.648	Positive charged surface: 373.362	Negative charged surface: 296.286	Volume: 362.75
Hydrophobic surface: 457.055	Hydrophilic surface: 212.593

Pharmacophoric Properties
Hydrogen bond donors: 2	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.