MMsINC Database Search


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MMsINC code: MMs03717419

Type: Neutral
Formula: C₂₁H₁₈N₄O₃S

SMILES:

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

InChI:

InChI=1/C21H18N4O3S/c26-20(10-5-4-9-17-7-2-1-3-8-17)24-18-11-13-19(14-12-18)29(27,28)25-21-22-15-6-16-23-21/h1-16H,(H,24,26)(H,22,23,25)/b9-4+,10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0282 kcal/mol

Physical Properties
Molecular Weight: 406.466 g/mol	logS: -6.15985	SlogP: 3.4855	Reactive groups: 0

Topological Properties
Globularity: 0.0157478	Sterimol/B1: 3.26887	Sterimol/B2: 3.90673	Sterimol/B3: 4.07744
Sterimol/B4: 6.23827	Sterimol/L: 22.3958

Surface and Volume Properties
Accessible surface: 682.54	Positive charged surface: 374.076	Negative charged surface: 308.464	Volume: 370.375
Hydrophobic surface: 524.397	Hydrophilic surface: 158.143

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.