MMsINC Database Search


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MMsINC code: MMs00629057

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

s1c2c(CCCCCC2)c(C(OC)=O)c1NC(=O)c1ccncc1

InChI:

InChI=1/C18H20N2O3S/c1-23-18(22)15-13-6-4-2-3-5-7-14(13)24-17(15)20-16(21)12-8-10-19-11-9-12/h8-11H,2-7H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.587 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.56272	SlogP: 3.84094	Reactive groups: 0

Topological Properties
Globularity: 0.0448995	Sterimol/B1: 2.10768	Sterimol/B2: 2.75504	Sterimol/B3: 4.04684
Sterimol/B4: 8.75305	Sterimol/L: 15.8729

Surface and Volume Properties
Accessible surface: 576.25	Positive charged surface: 407.51	Negative charged surface: 168.74	Volume: 317.125
Hydrophobic surface: 494.728	Hydrophilic surface: 81.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.