MMsINC Database Search


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MMsINC code: MMs00986910

Type: Neutral
Formula: C₁₈H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCCC1)C)c1cc2CCC(=O)Nc2cc1

InChI:

InChI=1/C18H25N3O4S/c1-21(12-18(23)19-14-5-3-2-4-6-14)26(24,25)15-8-9-16-13(11-15)7-10-17(22)20-16/h8-9,11,14H,2-7,10,12H2,1H3,(H,19,23)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.294 kcal/mol

Physical Properties
Molecular Weight: 379.481 g/mol	logS: -3.21003	SlogP: 1.64067	Reactive groups: 0

Topological Properties
Globularity: 0.0488471	Sterimol/B1: 2.1109	Sterimol/B2: 3.43878	Sterimol/B3: 4.39663
Sterimol/B4: 7.14352	Sterimol/L: 19.6044

Surface and Volume Properties
Accessible surface: 636.117	Positive charged surface: 437.716	Negative charged surface: 198.401	Volume: 347.125
Hydrophobic surface: 476.447	Hydrophilic surface: 159.67

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.