MMsINC Database Search


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MMsINC code: MMs01165413

Type: Neutral
Formula: C₂₂H₃₁N₃O₃S

SMILES:

s1c(cnc1NC(=O)CN(C(=O)c1ccc(OCCCC)cc1)CCCCC)C

InChI:

InChI=1/C22H31N3O3S/c1-4-6-8-13-25(16-20(26)24-22-23-15-17(3)29-22)21(27)18-9-11-19(12-10-18)28-14-7-5-2/h9-12,15H,4-8,13-14,16H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4478 kcal/mol

Physical Properties
Molecular Weight: 417.574 g/mol	logS: -5.86021	SlogP: 4.90152	Reactive groups: 0

Topological Properties
Globularity: 0.0370389	Sterimol/B1: 2.28406	Sterimol/B2: 3.30676	Sterimol/B3: 4.19983
Sterimol/B4: 13.5295	Sterimol/L: 20.6896

Surface and Volume Properties
Accessible surface: 769.509	Positive charged surface: 530.43	Negative charged surface: 239.079	Volume: 416.75
Hydrophobic surface: 637.873	Hydrophilic surface: 131.636

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: 0

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Ions/Tautomers related molecules: no related molecules available.