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MMsINC code: MMs01195750

Type: Ionized
Formula: C₁₄H₂₂N₃OS₂+

SMILES:

S1C(C)C(=O)N(CCN2CC[NH2+]CC2)C1c1sccc1

InChI:

InChI=1/C14H21N3OS2/c1-11-13(18)17(9-8-16-6-4-15-5-7-16)14(20-11)12-3-2-10-19-12/h2-3,10-11,14-15H,4-9H2,1H3/p+1/t11-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9256 kcal/mol

Physical Properties
Molecular Weight: 312.482 g/mol	logS: -2.36963	SlogP: 0.6851	Reactive groups: 0

Topological Properties
Globularity: 0.118729	Sterimol/B1: 2.09139	Sterimol/B2: 3.58193	Sterimol/B3: 3.94053
Sterimol/B4: 9.68505	Sterimol/L: 13.653

Surface and Volume Properties
Accessible surface: 551.125	Positive charged surface: 383.281	Negative charged surface: 167.844	Volume: 298.75
Hydrophobic surface: 410.669	Hydrophilic surface: 140.456

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

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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Parent related molecule:

MMs01195749
COMGENEX-ZINC06727604