MMsINC Database Search


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MMsINC code: MMs01998366

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S1C(C)C(=O)N(CC(=O)Nc2cc(OC)ccc2)C(=O)C1C

InChI:

InChI=1/C15H18N2O4S/c1-9-14(19)17(15(20)10(2)22-9)8-13(18)16-11-5-4-6-12(7-11)21-3/h4-7,9-10H,8H2,1-3H3,(H,16,18)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.062 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.88638	SlogP: 1.5127	Reactive groups: 0

Topological Properties
Globularity: 0.0863428	Sterimol/B1: 2.09692	Sterimol/B2: 2.12209	Sterimol/B3: 5.40215
Sterimol/B4: 6.89101	Sterimol/L: 16.6296

Surface and Volume Properties
Accessible surface: 552.508	Positive charged surface: 356.958	Negative charged surface: 195.55	Volume: 291.875
Hydrophobic surface: 377.43	Hydrophilic surface: 175.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.