MMsINC Database Search


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MMsINC code: MMs01640767

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NNC(=O)c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C18H21N3O4S/c1-13-8-9-16(14(2)12-13)18(23)21-20-17(22)10-11-19-26(24,25)15-6-4-3-5-7-15/h3-9,12,19H,10-11H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8779 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.27758	SlogP: 1.43304	Reactive groups: 0

Topological Properties
Globularity: 0.0264693	Sterimol/B1: 2.71992	Sterimol/B2: 4.0013	Sterimol/B3: 4.08372
Sterimol/B4: 6.54376	Sterimol/L: 19.4726

Surface and Volume Properties
Accessible surface: 652.108	Positive charged surface: 365.809	Negative charged surface: 286.3	Volume: 343.375
Hydrophobic surface: 480.888	Hydrophilic surface: 171.22

Pharmacophoric Properties
Hydrogen bond donors: 3	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.