MMsINC Database Search


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MMsINC code: MMs00317981

Type: Neutral
Formula: C₁₈H₂₉N₅O₂S

SMILES:

S(CCN1CCCCC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCCC

InChI:

InChI=1/C18H29N5O2S/c1-4-5-11-23-14-15(20(2)18(25)21(3)16(14)24)19-17(23)26-13-12-22-9-7-6-8-10-22/h4-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.2155 kcal/mol

Physical Properties
Molecular Weight: 379.529 g/mol	logS: -4.00771	SlogP: 3.1694	Reactive groups: 0

Topological Properties
Globularity: 0.0389424	Sterimol/B1: 2.37284	Sterimol/B2: 2.40904	Sterimol/B3: 4.19156
Sterimol/B4: 11.02	Sterimol/L: 17.132

Surface and Volume Properties
Accessible surface: 672.821	Positive charged surface: 545.992	Negative charged surface: 126.829	Volume: 369.625
Hydrophobic surface: 540.597	Hydrophilic surface: 132.224

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00317982
ASINEX-ZINC04212696