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PUBCHEM-ZINC03631439

MMsINC code: MMs03027682

Type: Ionized
Formula: C₁₀H₁₉N₂S+

SMILES:

s1cnc(C)c1CC[NH+](CC)CC

InChI:

InChI=1/C10H18N2S/c1-4-12(5-2)7-6-10-9(3)11-8-13-10/h8H,4-7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5805 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 199.342 g/mol	logS: -1.28377	SlogP: 0.91869	Reactive groups: 0

Topological Properties
Globularity: 0.118015	Sterimol/B1: 2.24809	Sterimol/B2: 3.11281	Sterimol/B3: 3.71458
Sterimol/B4: 6.75561	Sterimol/L: 12.3242

Surface and Volume Properties
Accessible surface: 435.973	Positive charged surface: 310.093	Negative charged surface: 125.881	Volume: 215.75
Hydrophobic surface: 332.981	Hydrophilic surface: 102.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03027681
PUBCHEM-ZINC03631439