MMsINC Database Search


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MMsINC code: MMs00534807

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1c(cccc1C)C)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C18H17N3O2S/c1-11-6-5-7-12(2)16(11)20-15(22)10-24-18-19-14-9-4-3-8-13(14)17(23)21-18/h3-9H,10H2,1-2H3,(H,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2774 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.55666	SlogP: 3.40624	Reactive groups: 0

Topological Properties
Globularity: 0.0403101	Sterimol/B1: 2.25148	Sterimol/B2: 2.29034	Sterimol/B3: 4.44871
Sterimol/B4: 6.70252	Sterimol/L: 18.1323

Surface and Volume Properties
Accessible surface: 581.123	Positive charged surface: 332.547	Negative charged surface: 248.576	Volume: 316
Hydrophobic surface: 436.748	Hydrophilic surface: 144.375

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.