MMsINC Database Search


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MMsINC code: MMs01320416

Type: Neutral
Formula: C₁₅H₂₁N₃OS

SMILES:

S=C(NC1CCCCC1)NNC(=C)c1ccc(O)cc1

InChI:

InChI=1/C15H21N3OS/c1-11(12-7-9-14(19)10-8-12)17-18-15(20)16-13-5-3-2-4-6-13/h7-10,13,17,19H,1-6H2,(H2,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3599 kcal/mol

Physical Properties
Molecular Weight: 291.419 g/mol	logS: -3.77556	SlogP: 2.6643	Reactive groups: 1

Topological Properties
Globularity: 0.0372909	Sterimol/B1: 2.8635	Sterimol/B2: 3.23099	Sterimol/B3: 3.58223
Sterimol/B4: 7.24181	Sterimol/L: 16.1329

Surface and Volume Properties
Accessible surface: 549.698	Positive charged surface: 324.367	Negative charged surface: 225.331	Volume: 288.75
Hydrophobic surface: 376.901	Hydrophilic surface: 172.797

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.