MMsINC Database Search


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MMsINC code: MMs01254866

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(CCC1NC(=O)N(CC2=CC(Oc3c2ccc(C)c3C)=O)C1=O)C

InChI:

InChI=1/C18H20N2O4S/c1-10-4-5-13-12(8-15(21)24-16(13)11(10)2)9-20-17(22)14(6-7-25-3)19-18(20)23/h4-5,8,14H,6-7,9H2,1-3H3,(H,19,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7462 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -5.05258	SlogP: 2.27934	Reactive groups: 0

Topological Properties
Globularity: 0.0668244	Sterimol/B1: 2.07969	Sterimol/B2: 3.83162	Sterimol/B3: 3.8814
Sterimol/B4: 8.55625	Sterimol/L: 17.6598

Surface and Volume Properties
Accessible surface: 601.885	Positive charged surface: 359.085	Negative charged surface: 242.8	Volume: 326.25
Hydrophobic surface: 411.189	Hydrophilic surface: 190.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.