MMsINC Database Search


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MMsINC code: MMs01402790

Type: Neutral
Formula: C₁₆H₂₁N₃O₃S

SMILES:

s1cccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCCCC2

InChI:

InChI=1/C16H21N3O3S/c20-13(17-10-12-6-5-9-23-12)11-19-14(21)16(18-15(19)22)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2,(H,17,20)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9858 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -3.76799	SlogP: 2.2755	Reactive groups: 0

Topological Properties
Globularity: 0.0580583	Sterimol/B1: 3.03586	Sterimol/B2: 3.7419	Sterimol/B3: 4.23636
Sterimol/B4: 4.90354	Sterimol/L: 18.3451

Surface and Volume Properties
Accessible surface: 569.46	Positive charged surface: 341.534	Negative charged surface: 227.926	Volume: 306.25
Hydrophobic surface: 443.931	Hydrophilic surface: 125.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.