MMsINC Database Search


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MMsINC code: MMs00917745

Type: Neutral
Formula: C₂₀H₃₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)NC(CC)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H32N2O3S/c1-6-15(2)21-19(23)18-9-7-8-14-22(18)26(24,25)17-12-10-16(11-13-17)20(3,4)5/h10-13,15,18H,6-9,14H2,1-5H3,(H,21,23)/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7591 kcal/mol

Physical Properties
Molecular Weight: 380.553 g/mol	logS: -5.10093	SlogP: 3.442	Reactive groups: 0

Topological Properties
Globularity: 0.156329	Sterimol/B1: 2.69585	Sterimol/B2: 2.97375	Sterimol/B3: 5.9357
Sterimol/B4: 8.45141	Sterimol/L: 15.5828

Surface and Volume Properties
Accessible surface: 633.559	Positive charged surface: 442.607	Negative charged surface: 190.951	Volume: 377.875
Hydrophobic surface: 495.595	Hydrophilic surface: 137.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.