MMsINC Database Search


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MMsINC code: MMs01028418

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S1N(C(C(=O)NCCCN2CCCC2=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H21N3O3S/c1-12(20-17(23)13-6-2-3-7-14(13)24-20)16(22)18-9-5-11-19-10-4-8-15(19)21/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.848 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.70784	SlogP: 1.6667	Reactive groups: 0

Topological Properties
Globularity: 0.0465844	Sterimol/B1: 2.31647	Sterimol/B2: 2.63658	Sterimol/B3: 4.9403
Sterimol/B4: 5.69885	Sterimol/L: 19.8329

Surface and Volume Properties
Accessible surface: 616.597	Positive charged surface: 389.365	Negative charged surface: 227.232	Volume: 326.375
Hydrophobic surface: 500.738	Hydrophilic surface: 115.859

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: no related molecules available.