MMsINC Database Search


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MMsINC code: MMs01453771

Type: Ionized
Formula: C₁₇H₂₇N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C[NH+]1CC(CC(C1)C)C

InChI:

InChI=1/C17H27N3O3S/c1-13-9-14(2)11-20(10-13)12-17(21)19-8-7-15-3-5-16(6-4-15)24(18,22)23/h3-6,13-14H,7-12H2,1-2H3,(H3,18,19,21,22,23)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0175 kcal/mol

Physical Properties
Molecular Weight: 353.487 g/mol	logS: -2.87467	SlogP: -0.12233	Reactive groups: 0

Topological Properties
Globularity: 0.0370282	Sterimol/B1: 2.18329	Sterimol/B2: 3.12968	Sterimol/B3: 4.23625
Sterimol/B4: 6.19438	Sterimol/L: 20.7063

Surface and Volume Properties
Accessible surface: 641.498	Positive charged surface: 413.279	Negative charged surface: 228.22	Volume: 342
Hydrophobic surface: 445.407	Hydrophilic surface: 196.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs01453769
ENAMINE-ZINC03455648