MMsINC Database Search


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MMsINC code: MMs02107513

Type: Neutral
Formula: C₁₈H₂₁N₅S

SMILES:

S(C)c1nc(N2CCCCC2)c2c(n1)n(nc2)-c1ccc(cc1)C

InChI:

InChI=1/C18H21N5S/c1-13-6-8-14(9-7-13)23-17-15(12-19-23)16(20-18(21-17)24-2)22-10-4-3-5-11-22/h6-9,12H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.695 kcal/mol

Physical Properties
Molecular Weight: 339.467 g/mol	logS: -6.14271	SlogP: 3.83612	Reactive groups: 0

Topological Properties
Globularity: 0.0276364	Sterimol/B1: 2.98176	Sterimol/B2: 3.1672	Sterimol/B3: 3.62882
Sterimol/B4: 7.12163	Sterimol/L: 17.3627

Surface and Volume Properties
Accessible surface: 592.48	Positive charged surface: 386.921	Negative charged surface: 200.709	Volume: 328.875
Hydrophobic surface: 501.161	Hydrophilic surface: 91.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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.