MMsINC Database Search


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MMsINC code: MMs01047390

Type: Neutral
Formula: C₁₈H₂₆N₂O₂S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NCCC(C)C)cccc2

InChI:

InChI=1/C18H26N2O2S/c1-13(2)10-11-19-17(21)8-9-18(22)20-12-14(3)23-16-7-5-4-6-15(16)20/h4-7,13-14H,8-12H2,1-3H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6522 kcal/mol

Physical Properties
Molecular Weight: 334.484 g/mol	logS: -4.47426	SlogP: 3.4563	Reactive groups: 0

Topological Properties
Globularity: 0.0194934	Sterimol/B1: 2.02299	Sterimol/B2: 3.18377	Sterimol/B3: 3.27736
Sterimol/B4: 9.16874	Sterimol/L: 19.449

Surface and Volume Properties
Accessible surface: 622.731	Positive charged surface: 423.018	Negative charged surface: 199.713	Volume: 333
Hydrophobic surface: 459.385	Hydrophilic surface: 163.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.