MMsINC Database Search


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MMsINC code: MMs01465710

Type: Neutral
Formula: C₁₈H₁₆N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)Cc2ccccc2)cc1

InChI:

InChI=1/C18H16N4O3S/c23-17(13-14-5-2-1-3-6-14)21-15-7-9-16(10-8-15)26(24,25)22-18-19-11-4-12-20-18/h1-12H,13H2,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4668 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -4.58278	SlogP: 2.45857	Reactive groups: 0

Topological Properties
Globularity: 0.0556149	Sterimol/B1: 3.60477	Sterimol/B2: 4.21434	Sterimol/B3: 4.5374
Sterimol/B4: 5.06165	Sterimol/L: 18.7021

Surface and Volume Properties
Accessible surface: 611.891	Positive charged surface: 368.24	Negative charged surface: 243.651	Volume: 324.75
Hydrophobic surface: 461.378	Hydrophilic surface: 150.513

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.