MMsINC Database Search


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MMsINC code: MMs02778072

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)\C(=C\c2ccccc2)\C)cc1

InChI:

InChI=1/C20H18N4O3S/c1-15(14-16-6-3-2-4-7-16)19(25)23-17-8-10-18(11-9-17)28(26,27)24-20-21-12-5-13-22-20/h2-14H,1H3,(H,23,25)(H,21,22,24)/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6704 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.04408	SlogP: 3.3194	Reactive groups: 0

Topological Properties
Globularity: 0.165447	Sterimol/B1: 2.17786	Sterimol/B2: 3.07147	Sterimol/B3: 6.9775
Sterimol/B4: 8.09072	Sterimol/L: 15.8495

Surface and Volume Properties
Accessible surface: 640.38	Positive charged surface: 380.535	Negative charged surface: 259.845	Volume: 354.5
Hydrophobic surface: 513.176	Hydrophilic surface: 127.204

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.