MMsINC Database Search


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MMsINC code: MMs00849004

Type: Ionized
Formula: C₁₀H₁₆NOS+

SMILES:

S(=O)(CC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C10H15NOS/c1-11(2)8-9-13(12)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4983 kcal/mol

Physical Properties
Molecular Weight: 198.31 g/mol	logS: -1.54855	SlogP: -0.0613	Reactive groups: 0

Topological Properties
Globularity: 0.0679759	Sterimol/B1: 2.33153	Sterimol/B2: 2.50181	Sterimol/B3: 3.91793
Sterimol/B4: 5.56915	Sterimol/L: 13.3208

Surface and Volume Properties
Accessible surface: 425.369	Positive charged surface: 319.973	Negative charged surface: 105.397	Volume: 207.5
Hydrophobic surface: 320.423	Hydrophilic surface: 104.946

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

search links for this molecule:

Parent related molecule:

MMs00849003
CHEMDIV-ZINC00271016