MMsINC Database Search


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MMsINC code: MMs03700459

Type: Neutral
Formula: C₁₄H₁₇N₃O₂S

SMILES:

S1\C(=C\c2ccc(N(CC)CC)cc2O)\C(=O)N=C1N

InChI:

InChI=1/C14H17N3O2S/c1-3-17(4-2)10-6-5-9(11(18)8-10)7-12-13(19)16-14(15)20-12/h5-8,18H,3-4H2,1-2H3,(H2,15,16,19)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7106 kcal/mol

Physical Properties
Molecular Weight: 291.375 g/mol	logS: -3.5113	SlogP: 2.1674	Reactive groups: 0

Topological Properties
Globularity: 0.044202	Sterimol/B1: 2.3263	Sterimol/B2: 2.48411	Sterimol/B3: 3.58188
Sterimol/B4: 7.60408	Sterimol/L: 15.8571

Surface and Volume Properties
Accessible surface: 520.587	Positive charged surface: 331.996	Negative charged surface: 188.591	Volume: 272.375
Hydrophobic surface: 238.962	Hydrophilic surface: 281.625

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.