MMsINC Database Search


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MMsINC code: MMs00137968

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)c1nc(ccn1)C

InChI:

InChI=1/C16H15N3OS/c1-10-7-8-17-16(18-10)21-9-14(20)15-11(2)19-13-6-4-3-5-12(13)15/h3-8,19H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2231 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -4.92681	SlogP: 3.54974	Reactive groups: 0

Topological Properties
Globularity: 0.0638672	Sterimol/B1: 3.67396	Sterimol/B2: 4.76257	Sterimol/B3: 4.78824
Sterimol/B4: 5.70447	Sterimol/L: 16.4734

Surface and Volume Properties
Accessible surface: 553.375	Positive charged surface: 319.531	Negative charged surface: 228.836	Volume: 282.625
Hydrophobic surface: 436.398	Hydrophilic surface: 116.977

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.