MMsINC Database Search


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MMsINC code: MMs01581471

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S(CCC(NC(=O)c1ccccc1)C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C20H24N2O2S/c1-15-8-10-16(11-9-15)14-21-20(24)18(12-13-25-2)22-19(23)17-6-4-3-5-7-17/h3-11,18H,12-14H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6892 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.13905	SlogP: 3.42932	Reactive groups: 0

Topological Properties
Globularity: 0.0484189	Sterimol/B1: 3.16683	Sterimol/B2: 4.14345	Sterimol/B3: 5.11691
Sterimol/B4: 6.79074	Sterimol/L: 19.566

Surface and Volume Properties
Accessible surface: 682.193	Positive charged surface: 392.046	Negative charged surface: 290.147	Volume: 356.125
Hydrophobic surface: 571.02	Hydrophilic surface: 111.173

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