MMsINC Database Search


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MMsINC code: MMs02945941

Type: Neutral
Formula: C₁₂H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCC)c1ccccc1)N(C)C

InChI:

InChI=1/C12H19N3O3S/c1-4-13-12(16)10-15(19(17,18)14(2)3)11-8-6-5-7-9-11/h5-9H,4,10H2,1-3H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9411 kcal/mol

Physical Properties
Molecular Weight: 285.368 g/mol	logS: -1.57109	SlogP: 0.4355	Reactive groups: 0

Topological Properties
Globularity: 0.192053	Sterimol/B1: 3.16183	Sterimol/B2: 3.24029	Sterimol/B3: 4.93947
Sterimol/B4: 7.37807	Sterimol/L: 13.0666

Surface and Volume Properties
Accessible surface: 494.718	Positive charged surface: 337.256	Negative charged surface: 157.462	Volume: 265.875
Hydrophobic surface: 381.595	Hydrophilic surface: 113.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.