MMsINC Database Search


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MMsINC code: MMs01665469

Type: Neutral
Formula: C₁₆H₂₃N₃O₂S

SMILES:

s1cccc1CN(CN1C(=O)C2(NC1=O)CCC(CC2)C)C

InChI:

InChI=1/C16H23N3O2S/c1-12-5-7-16(8-6-12)14(20)19(15(21)17-16)11-18(2)10-13-4-3-9-22-13/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,17,21)/t12-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1244 kcal/mol

Physical Properties
Molecular Weight: 321.445 g/mol	logS: -3.19881	SlogP: 2.9045	Reactive groups: 0

Topological Properties
Globularity: 0.0866513	Sterimol/B1: 3.03452	Sterimol/B2: 3.60882	Sterimol/B3: 4.19634
Sterimol/B4: 5.43601	Sterimol/L: 16.7569

Surface and Volume Properties
Accessible surface: 552.462	Positive charged surface: 360.546	Negative charged surface: 191.916	Volume: 307.125
Hydrophobic surface: 443.276	Hydrophilic surface: 109.186

Pharmacophoric Properties
Hydrogen bond donors: 1	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.