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MMsINC code: MMs03136243

Type: Neutral
Formula: C₁₈H₂₅N₃O₃S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C18H25N3O3S/c1-14(22)21-16(13-25-18(21)15-5-3-2-4-6-15)17(23)19-7-8-20-9-11-24-12-10-20/h2-6,16,18H,7-13H2,1H3,(H,19,23)/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.876 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -2.81577	SlogP: 1.193	Reactive groups: 0

Topological Properties
Globularity: 0.0734129	Sterimol/B1: 2.50604	Sterimol/B2: 2.50629	Sterimol/B3: 6.03544
Sterimol/B4: 6.90993	Sterimol/L: 18.9409

Surface and Volume Properties
Accessible surface: 627.311	Positive charged surface: 441.174	Negative charged surface: 186.137	Volume: 346.625
Hydrophobic surface: 518.555	Hydrophilic surface: 108.756

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03136244
PUBCHEM-ZINC04573042