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MMsINC code: MMs03828369

Type: Neutral
Formula: C₁₈H₂₇N₃O₃S

SMILES:

S(CCC(NC(=O)N1CCN(CC1)Cc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C18H27N3O3S/c1-24-17(22)16(8-13-25-2)19-18(23)21-11-9-20(10-12-21)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2872 kcal/mol

Physical Properties
Molecular Weight: 365.498 g/mol	logS: -2.91479	SlogP: 2.0749	Reactive groups: 0

Topological Properties
Globularity: 0.118326	Sterimol/B1: 2.28377	Sterimol/B2: 3.36731	Sterimol/B3: 5.93135
Sterimol/B4: 10.5887	Sterimol/L: 16.368

Surface and Volume Properties
Accessible surface: 671.706	Positive charged surface: 475	Negative charged surface: 196.707	Volume: 357.125
Hydrophobic surface: 564.135	Hydrophilic surface: 107.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03828370
PUBCHEM-ZINC06626285