MMsINC Database Search


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MMsINC code: MMs01583570

Type: Neutral
Formula: C₂₃H₁₆N₄O₂S

SMILES:

S1(=O)(=O)N=C(c2c1cccc2)C(C#N)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C23H16N4O2S/c24-14-18(22-17-10-4-7-13-21(17)30(28,29)26-22)23-25-19-11-5-6-12-20(19)27(23)15-16-8-2-1-3-9-16/h1-13,18H,15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7409 kcal/mol

Physical Properties
Molecular Weight: 412.473 g/mol	logS: -6.18074	SlogP: 4.14978	Reactive groups: 0

Topological Properties
Globularity: 0.0781995	Sterimol/B1: 2.31225	Sterimol/B2: 4.25342	Sterimol/B3: 4.31071
Sterimol/B4: 10.0183	Sterimol/L: 15.3944

Surface and Volume Properties
Accessible surface: 639.595	Positive charged surface: 284.681	Negative charged surface: 354.914	Volume: 372.25
Hydrophobic surface: 470.956	Hydrophilic surface: 168.639

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.