MMsINC Database Search


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MMsINC code: MMs02249355

Type: Ionized
Formula: C₉H₁₂NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc(N(C)C)ccc1C

InChI:

InChI=1/C9H13NO3S/c1-7-4-5-8(10(2)3)6-9(7)14(11,12)13/h4-6H,1-3H3,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5911 kcal/mol

Physical Properties
Molecular Weight: 214.265 g/mol	logS: -1.59435	SlogP: 0.96512	Reactive groups: 0

Topological Properties
Globularity: 0.0426823	Sterimol/B1: 2.97332	Sterimol/B2: 3.11153	Sterimol/B3: 3.22543
Sterimol/B4: 6.03322	Sterimol/L: 11.1749

Surface and Volume Properties
Accessible surface: 391.898	Positive charged surface: 226.972	Negative charged surface: 164.926	Volume: 192.375
Hydrophobic surface: 288.445	Hydrophilic surface: 103.453

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
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:

MMs02249354
NCID-ZINC01595029