MMsINC Database Search


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MMsINC code: MMs01047393

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S1c2c(N(CC1C)C(=O)CCC(=O)NCC1OCCC1)cccc2

InChI:

InChI=1/C18H24N2O3S/c1-13-12-20(15-6-2-3-7-16(15)24-13)18(22)9-8-17(21)19-11-14-5-4-10-23-14/h2-3,6-7,13-14H,4-5,8-12H2,1H3,(H,19,21)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4356 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.60986	SlogP: 2.5892	Reactive groups: 0

Topological Properties
Globularity: 0.0180421	Sterimol/B1: 1.969	Sterimol/B2: 2.89374	Sterimol/B3: 3.10254
Sterimol/B4: 9.25142	Sterimol/L: 19.1972

Surface and Volume Properties
Accessible surface: 627.17	Positive charged surface: 439.572	Negative charged surface: 187.598	Volume: 333
Hydrophobic surface: 497.012	Hydrophilic surface: 130.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.