MMsINC Database Search


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MMsINC code: MMs00622146

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

S=C(Nc1ncc(cc1)C)NC(=O)c1ccccc1C

InChI:

InChI=1/C15H15N3OS/c1-10-7-8-13(16-9-10)17-15(20)18-14(19)12-6-4-3-5-11(12)2/h3-9H,1-2H3,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.309 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -4.50587	SlogP: 2.82524	Reactive groups: 0

Topological Properties
Globularity: 0.00496911	Sterimol/B1: 2.15755	Sterimol/B2: 2.66557	Sterimol/B3: 3.60348
Sterimol/B4: 5.17014	Sterimol/L: 17.257

Surface and Volume Properties
Accessible surface: 518.255	Positive charged surface: 313.7	Negative charged surface: 204.555	Volume: 272
Hydrophobic surface: 407.313	Hydrophilic surface: 110.942

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.