MMsINC Database Search


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MMsINC code: MMs00235245

Type: Neutral
Formula: C₁₈H₂₁N₅OS

SMILES:

S(C(C(=O)N1CCC(CC1)C)C)c1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C18H21N5OS/c1-11-7-9-23(10-8-11)17(24)12(2)25-18-20-16-15(21-22-18)13-5-3-4-6-14(13)19-16/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6578 kcal/mol

Physical Properties
Molecular Weight: 355.466 g/mol	logS: -6.43674	SlogP: 3.2452	Reactive groups: 0

Topological Properties
Globularity: 0.0239321	Sterimol/B1: 2.75164	Sterimol/B2: 3.4176	Sterimol/B3: 3.77045
Sterimol/B4: 6.36432	Sterimol/L: 19.6538

Surface and Volume Properties
Accessible surface: 602.422	Positive charged surface: 372.067	Negative charged surface: 225.17	Volume: 333.125
Hydrophobic surface: 420.067	Hydrophilic surface: 182.355

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.