MMsINC Database Search


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MMsINC code: MMs01029571

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C16H21N3O2S/c1-11-5-2-3-6-12(11)18-14(20)9-19-13-7-4-8-17-16(13)22-10-15(19)21/h4,7-8,11-12H,2-3,5-6,9-10H2,1H3,(H,18,20)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5673 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -3.54982	SlogP: 2.2152	Reactive groups: 0

Topological Properties
Globularity: 0.0746791	Sterimol/B1: 2.71212	Sterimol/B2: 2.98813	Sterimol/B3: 4.17377
Sterimol/B4: 7.38939	Sterimol/L: 15.0068

Surface and Volume Properties
Accessible surface: 544.263	Positive charged surface: 372.656	Negative charged surface: 171.607	Volume: 302.25
Hydrophobic surface: 394.611	Hydrophilic surface: 149.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.