MMsINC Database Search


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MMsINC code: MMs00760042

Type: Ionized
Formula: C₂₁H₃₀N₂OS+2

SMILES:

SC(C[NH+]1CC[NH+](CC1)Cc1ccccc1)COCc1ccccc1

InChI:

InChI=1/C21H28N2OS/c25-21(18-24-17-20-9-5-2-6-10-20)16-23-13-11-22(12-14-23)15-19-7-3-1-4-8-19/h1-10,21,25H,11-18H2/p+2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.93 kcal/mol

Physical Properties
Molecular Weight: 358.55 g/mol	logS: -4.15328	SlogP: 1.018	Reactive groups: 1

Topological Properties
Globularity: 0.0783961	Sterimol/B1: 2.78562	Sterimol/B2: 3.6608	Sterimol/B3: 5.20336
Sterimol/B4: 8.53162	Sterimol/L: 17.3602

Surface and Volume Properties
Accessible surface: 695.087	Positive charged surface: 476.208	Negative charged surface: 218.879	Volume: 381.625
Hydrophobic surface: 603.06	Hydrophilic surface: 92.027

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

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:

MMs00760041
CHEMBRIDGE-ZINC04030499