MMsINC Database Search


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MMsINC code: MMs00701887

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(OCCC)=O)c1NC(=O)c1cccnc1

InChI:

InChI=1/C18H20N2O3S/c1-2-10-23-18(22)15-13-7-3-4-8-14(13)24-17(15)20-16(21)12-6-5-9-19-11-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9756 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.06126	SlogP: 3.84094	Reactive groups: 0

Topological Properties
Globularity: 0.042871	Sterimol/B1: 2.17084	Sterimol/B2: 2.67514	Sterimol/B3: 4.04695
Sterimol/B4: 11.3956	Sterimol/L: 16.0759

Surface and Volume Properties
Accessible surface: 608.317	Positive charged surface: 418.677	Negative charged surface: 189.64	Volume: 322.375
Hydrophobic surface: 507.065	Hydrophilic surface: 101.252

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.