MMsINC Database Search


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MMsINC code: MMs01163817

Type: Neutral
Formula: C₁₇H₂₈N₂O₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)NCCCC)(=O)(=O)C

InChI:

InChI=1/C17H28N2O4S/c1-5-7-12-18-17(20)19(14(3)6-2)13-15-8-10-16(11-9-15)23-24(4,21)22/h8-11,14H,5-7,12-13H2,1-4H3,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7048 kcal/mol

Physical Properties
Molecular Weight: 356.487 g/mol	logS: -3.4401	SlogP: 3.4016	Reactive groups: 0

Topological Properties
Globularity: 0.101899	Sterimol/B1: 2.11565	Sterimol/B2: 3.21054	Sterimol/B3: 4.06498
Sterimol/B4: 11.1435	Sterimol/L: 15.242

Surface and Volume Properties
Accessible surface: 629.43	Positive charged surface: 399.62	Negative charged surface: 229.81	Volume: 345.875
Hydrophobic surface: 460.394	Hydrophilic surface: 169.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.