MMsINC Database Search


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MMsINC code: MMs00920814

Type: Neutral
Formula: C₁₅H₂₁N₃O₃S

SMILES:

S1(=O)(=O)NC(=Nc2c1cccc2)CCC(=O)NCCCCC

InChI:

InChI=1/C15H21N3O3S/c1-2-3-6-11-16-15(19)10-9-14-17-12-7-4-5-8-13(12)22(20,21)18-14/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.1106 kcal/mol

Physical Properties
Molecular Weight: 323.417 g/mol	logS: -3.57902	SlogP: 2.0951	Reactive groups: 0

Topological Properties
Globularity: 0.015076	Sterimol/B1: 2.75016	Sterimol/B2: 3.54846	Sterimol/B3: 4.78485
Sterimol/B4: 4.81882	Sterimol/L: 19.4287

Surface and Volume Properties
Accessible surface: 599.02	Positive charged surface: 386.455	Negative charged surface: 212.565	Volume: 299.625
Hydrophobic surface: 421.45	Hydrophilic surface: 177.57

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.