MMsINC Database Search


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MMsINC code: MMs00178111

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1noc(c1)-c1ccccc1

InChI:

InChI=1/C19H17N3O3S/c20-17(23)16-12-8-4-5-9-15(12)26-19(16)21-18(24)13-10-14(25-22-13)11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H2,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7589 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -5.85526	SlogP: 3.63304	Reactive groups: 0

Topological Properties
Globularity: 0.0125627	Sterimol/B1: 2.99125	Sterimol/B2: 3.1467	Sterimol/B3: 3.9348
Sterimol/B4: 5.86666	Sterimol/L: 19.8889

Surface and Volume Properties
Accessible surface: 617.987	Positive charged surface: 357.519	Negative charged surface: 260.468	Volume: 329.875
Hydrophobic surface: 453.061	Hydrophilic surface: 164.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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.