MMsINC Database Search


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MMsINC code: MMs00329368

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S(CCC(=O)Nc1nc(ccn1)C)c1ccccc1

InChI:

InChI=1/C14H15N3OS/c1-11-7-9-15-14(16-11)17-13(18)8-10-19-12-5-3-2-4-6-12/h2-7,9H,8,10H2,1H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9433 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -4.10262	SlogP: 2.90592	Reactive groups: 0

Topological Properties
Globularity: 0.00616354	Sterimol/B1: 2.3764	Sterimol/B2: 2.51212	Sterimol/B3: 3.35737
Sterimol/B4: 5.0462	Sterimol/L: 18.3288

Surface and Volume Properties
Accessible surface: 534.923	Positive charged surface: 337.138	Negative charged surface: 197.785	Volume: 264.125
Hydrophobic surface: 421.666	Hydrophilic surface: 113.257

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.