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MMsINC code: MMs01209596

Type: Tautomer
Formula: C₁₇H₂₅N₃O₃S

SMILES:

S1CC(=O)N(CCC(=O)NCCN(C)C)C1c1ccccc1OC

InChI:

InChI=1/C17H25N3O3S/c1-19(2)11-9-18-15(21)8-10-20-16(22)12-24-17(20)13-6-4-5-7-14(13)23-3/h4-7,17H,8-12H2,1-3H3,(H,18,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4345 kcal/mol

Physical Properties
Molecular Weight: 351.471 g/mol	logS: -2.44923	SlogP: 1.4326	Reactive groups: 0

Topological Properties
Globularity: 0.0965406	Sterimol/B1: 3.13439	Sterimol/B2: 4.4355	Sterimol/B3: 5.18607
Sterimol/B4: 7.58063	Sterimol/L: 17.0487

Surface and Volume Properties
Accessible surface: 635.334	Positive charged surface: 480.836	Negative charged surface: 154.498	Volume: 339.125
Hydrophobic surface: 508.891	Hydrophilic surface: 126.443

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

search links for this molecule:

Parent related molecule:

MMs01209595
COMGENEX-ZINC06777264