MMsINC Database Search


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MMsINC code: MMs00970390

Type: Neutral
Formula: C₁₇H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)C)c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C17H19N3O5S/c1-20(11-17(22)18-10-13-3-2-8-25-13)26(23,24)14-5-6-15-12(9-14)4-7-16(21)19-15/h2-3,5-6,8-9H,4,7,10-11H2,1H3,(H,18,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2534 kcal/mol

Physical Properties
Molecular Weight: 377.421 g/mol	logS: -3.25836	SlogP: 1.36757	Reactive groups: 0

Topological Properties
Globularity: 0.0464731	Sterimol/B1: 2.28387	Sterimol/B2: 2.95453	Sterimol/B3: 4.80798
Sterimol/B4: 7.13574	Sterimol/L: 19.0032

Surface and Volume Properties
Accessible surface: 621.332	Positive charged surface: 368.832	Negative charged surface: 252.5	Volume: 330.125
Hydrophobic surface: 434.986	Hydrophilic surface: 186.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.