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MMsINC code: MMs01661546

Type: Neutral
Formula: C₁₈H₃₂N₄O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(NCCCN(CC)CC)c(N)cc1

InChI:

InChI=1/C18H32N4O2S/c1-3-21(4-2)12-8-11-20-18-15-16(9-10-17(18)19)25(23,24)22-13-6-5-7-14-22/h9-10,15,20H,3-8,11-14,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4747 kcal/mol

Physical Properties
Molecular Weight: 368.546 g/mol	logS: -2.32401	SlogP: 2.5872	Reactive groups: 0

Topological Properties
Globularity: 0.0732654	Sterimol/B1: 2.55457	Sterimol/B2: 4.93892	Sterimol/B3: 5.86133
Sterimol/B4: 7.07298	Sterimol/L: 17.7099

Surface and Volume Properties
Accessible surface: 671.877	Positive charged surface: 498.73	Negative charged surface: 173.147	Volume: 368.125
Hydrophobic surface: 507.209	Hydrophilic surface: 164.668

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

MMs01661547
ENAMINE-ZINC06318287