MMsINC Database Search


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MMsINC code: MMs00078013

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1ccncc1

InChI:

InChI=1/C17H18N2O3S/c1-2-22-17(21)14-12-5-3-4-6-13(12)23-16(14)19-15(20)11-7-9-18-10-8-11/h7-10H,2-6H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.547 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.85949	SlogP: 3.45084	Reactive groups: 0

Topological Properties
Globularity: 0.0424432	Sterimol/B1: 2.126	Sterimol/B2: 2.50524	Sterimol/B3: 4.62638
Sterimol/B4: 9.81913	Sterimol/L: 15.4597

Surface and Volume Properties
Accessible surface: 580.065	Positive charged surface: 396.15	Negative charged surface: 183.915	Volume: 304
Hydrophobic surface: 477.323	Hydrophilic surface: 102.742

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.