MMsINC Database Search


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MMsINC code: MMs03263532

Type: Ionized
Formula: C₉H₁₃N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1cc(N(C)C)c(cc1)C

InChI:

InChI=1/C9H13N2O2S/c1-7-4-5-8(14(10,12)13)6-9(7)11(2)3/h4-6H,1-3H3,(H-,10,12,13)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6294 kcal/mol

Physical Properties
Molecular Weight: 213.281 g/mol	logS: -1.72376	SlogP: 1.03262	Reactive groups: 0

Topological Properties
Globularity: 0.113296	Sterimol/B1: 2.65613	Sterimol/B2: 2.66587	Sterimol/B3: 3.6055
Sterimol/B4: 6.46921	Sterimol/L: 11.1995

Surface and Volume Properties
Accessible surface: 406.616	Positive charged surface: 242.17	Negative charged surface: 164.446	Volume: 196.75
Hydrophobic surface: 301.328	Hydrophilic surface: 105.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03263531
PUBCHEM-ZINC05419911