MMsINC Database Search


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MMsINC code: MMs00193002

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)\C=C\c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H18N4O3S/c1-15-3-5-16(6-4-15)7-12-19(25)23-17-8-10-18(11-9-17)28(26,27)24-20-21-13-2-14-22-20/h2-14H,1H3,(H,23,25)(H,21,22,24)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8324 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.50105	SlogP: 3.23772	Reactive groups: 0

Topological Properties
Globularity: 0.019086	Sterimol/B1: 3.20831	Sterimol/B2: 3.89436	Sterimol/B3: 4.0812
Sterimol/B4: 6.35251	Sterimol/L: 21.06

Surface and Volume Properties
Accessible surface: 657.796	Positive charged surface: 374.531	Negative charged surface: 283.265	Volume: 355.5
Hydrophobic surface: 498.49	Hydrophilic surface: 159.306

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.