MMsINC Database Search


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MMsINC code: MMs00710440

Type: Tautomer
Formula: C₁₁H₂₀N₂S+2

SMILES:

s1cc(cc1)C[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C11H18N2S/c1-2-12-4-6-13(7-5-12)9-11-3-8-14-10-11/h3,8,10H,2,4-7,9H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.673 kcal/mol

Physical Properties
Molecular Weight: 212.361 g/mol	logS: -1.23524	SlogP: -0.6822	Reactive groups: 0

Topological Properties
Globularity: 0.100034	Sterimol/B1: 2.50971	Sterimol/B2: 3.14207	Sterimol/B3: 3.91272
Sterimol/B4: 5.54153	Sterimol/L: 13.862

Surface and Volume Properties
Accessible surface: 445.398	Positive charged surface: 319.423	Negative charged surface: 125.975	Volume: 228.5
Hydrophobic surface: 378.1	Hydrophilic surface: 67.298

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

MMs00710439
CHEMBRIDGE-ZINC02485407