MMsINC Database Search


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MMsINC code: MMs01613334

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)Cc2cc(C)c(cc2)C)ccc1C

InChI:

InChI=1/C21H28N2O3S/c1-6-23(7-2)27(25,26)20-14-19(11-9-16(20)4)22-21(24)13-18-10-8-15(3)17(5)12-18/h8-12,14H,6-7,13H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2166 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -5.09263	SlogP: 3.82353	Reactive groups: 0

Topological Properties
Globularity: 0.0744856	Sterimol/B1: 2.17401	Sterimol/B2: 2.45087	Sterimol/B3: 5.60076
Sterimol/B4: 8.07976	Sterimol/L: 18.1497

Surface and Volume Properties
Accessible surface: 677.361	Positive charged surface: 430.758	Negative charged surface: 246.603	Volume: 383.125
Hydrophobic surface: 556.401	Hydrophilic surface: 120.96

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