MMsINC Database Search


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MMsINC code: MMs00910711

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

s1ccnc1NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C14H16N2O2S/c1-2-3-9-18-12-6-4-11(5-7-12)13(17)16-14-15-8-10-19-14/h4-8,10H,2-3,9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3117 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.92082	SlogP: 3.5743	Reactive groups: 0

Topological Properties
Globularity: 0.0079408	Sterimol/B1: 2.37525	Sterimol/B2: 2.37546	Sterimol/B3: 3.20625
Sterimol/B4: 5.41129	Sterimol/L: 19.1194

Surface and Volume Properties
Accessible surface: 529.784	Positive charged surface: 330.852	Negative charged surface: 198.931	Volume: 265
Hydrophobic surface: 430.738	Hydrophilic surface: 99.046

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.