MMsINC Database Search


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MMsINC code: MMs01202146

Type: Neutral
Formula: C₁₈H₃₀N₂O₄S

SMILES:

S(Oc1cc(ccc1)CN(C(CC)C)C(=O)NC(C)C)(=O)(=O)C(C)C

InChI:

InChI=1/C18H30N2O4S/c1-7-15(6)20(18(21)19-13(2)3)12-16-9-8-10-17(11-16)24-25(22,23)14(4)5/h8-11,13-15H,7,12H2,1-6H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8133 kcal/mol

Physical Properties
Molecular Weight: 370.514 g/mol	logS: -3.70474	SlogP: 3.7885	Reactive groups: 0

Topological Properties
Globularity: 0.0990822	Sterimol/B1: 2.25544	Sterimol/B2: 2.89687	Sterimol/B3: 5.11767
Sterimol/B4: 9.08851	Sterimol/L: 16.5711

Surface and Volume Properties
Accessible surface: 615.542	Positive charged surface: 381.733	Negative charged surface: 233.809	Volume: 362.25
Hydrophobic surface: 416.03	Hydrophilic surface: 199.512

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.