MMsINC Database Search


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MMsINC code: MMs02771485

Type: Neutral
Formula: C₂₁H₃₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(=O)N)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H31N3O4S/c1-16-7-9-19(10-8-16)29(27,28)24(18-5-3-2-4-6-18)15-20(25)23-13-11-17(12-14-23)21(22)26/h7-10,17-18H,2-6,11-15H2,1H3,(H2,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2801 kcal/mol

Physical Properties
Molecular Weight: 421.562 g/mol	logS: -3.8975	SlogP: 2.04232	Reactive groups: 0

Topological Properties
Globularity: 0.100619	Sterimol/B1: 2.14604	Sterimol/B2: 3.20979	Sterimol/B3: 5.28722
Sterimol/B4: 10.8837	Sterimol/L: 16.3494

Surface and Volume Properties
Accessible surface: 677.751	Positive charged surface: 456.751	Negative charged surface: 221	Volume: 397.125
Hydrophobic surface: 517.344	Hydrophilic surface: 160.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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.