MMsINC Database Search


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MMsINC code: MMs01009545

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)NCc2ccc(cc2)C)CC1)c1ccc(OC)cc1

InChI:

InChI=1/C21H27N3O4S/c1-16-3-5-17(6-4-16)15-22-21(25)23-18-11-13-24(14-12-18)29(26,27)20-9-7-19(28-2)8-10-20/h3-10,18H,11-15H2,1-2H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9151 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -4.15681	SlogP: 2.92252	Reactive groups: 1

Topological Properties
Globularity: 0.0345435	Sterimol/B1: 3.46107	Sterimol/B2: 4.0782	Sterimol/B3: 4.29326
Sterimol/B4: 4.34157	Sterimol/L: 24.0784

Surface and Volume Properties
Accessible surface: 726.297	Positive charged surface: 479.876	Negative charged surface: 246.421	Volume: 392.125
Hydrophobic surface: 592.513	Hydrophilic surface: 133.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.