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MMsINC code: MMs01380168

Type: Neutral
Formula: C₁₈H₂₁N₅OS

SMILES:

s1c2n(nc(c2cc1C(=O)NN1CCN(CC1)C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.645 kcal/mol

Physical Properties
Molecular Weight: 355.466 g/mol	logS: -4.23576	SlogP: 2.28762	Reactive groups: 0

Topological Properties
Globularity: 0.0383376	Sterimol/B1: 2.00034	Sterimol/B2: 3.35956	Sterimol/B3: 3.86307
Sterimol/B4: 9.7411	Sterimol/L: 18.4117

Surface and Volume Properties
Accessible surface: 625.64	Positive charged surface: 408.41	Negative charged surface: 211.553	Volume: 337
Hydrophobic surface: 570.609	Hydrophilic surface: 55.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01380169
ENAMINE-ZINC03336515