MMsINC Database Search


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MMsINC code: MMs02037888

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S(=O)(=O)(C)c1nc2c(n1CC(=O)N1CCc3c1cccc3)cccc2

InChI:

InChI=1/C18H17N3O3S/c1-25(23,24)18-19-14-7-3-5-9-16(14)21(18)12-17(22)20-11-10-13-6-2-4-8-15(13)20/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7877 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -4.51533	SlogP: 2.29547	Reactive groups: 0

Topological Properties
Globularity: 0.183633	Sterimol/B1: 2.42893	Sterimol/B2: 4.26594	Sterimol/B3: 4.87087
Sterimol/B4: 8.96552	Sterimol/L: 14.9326

Surface and Volume Properties
Accessible surface: 561.16	Positive charged surface: 306.784	Negative charged surface: 254.377	Volume: 315.75
Hydrophobic surface: 462.151	Hydrophilic surface: 99.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.