MMsINC Database Search


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MMsINC code: MMs03015577

Type: Neutral
Formula: C₁₄H₁₇N₅OS

SMILES:

S(CC(=O)NCc1ccc(cc1)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C14H17N5OS/c1-9-2-4-10(5-3-9)7-17-13(20)8-21-14-18-11(15)6-12(16)19-14/h2-6H,7-8H2,1H3,(H,17,20)(H4,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.23388 kcal/mol

Physical Properties
Molecular Weight: 303.39 g/mol	logS: -4.38955	SlogP: 1.62432	Reactive groups: 0

Topological Properties
Globularity: 0.0313739	Sterimol/B1: 3.21098	Sterimol/B2: 3.61784	Sterimol/B3: 3.61811
Sterimol/B4: 6.23296	Sterimol/L: 19.0339

Surface and Volume Properties
Accessible surface: 583.323	Positive charged surface: 373.137	Negative charged surface: 210.185	Volume: 286.25
Hydrophobic surface: 310.509	Hydrophilic surface: 272.814

Pharmacophoric Properties
Hydrogen bond donors: 3	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.