MMsINC Database Search


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MMsINC code: MMs02549967

Type: Neutral
Formula: C₁₅H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(N2CCNCC2)cc1

InChI:

InChI=1/C15H23N3O2S/c19-21(20,18-10-2-1-3-11-18)15-6-4-14(5-7-15)17-12-8-16-9-13-17/h4-7,16H,1-3,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.076 kcal/mol

Physical Properties
Molecular Weight: 309.434 g/mol	logS: -1.89578	SlogP: 1.2708	Reactive groups: 0

Topological Properties
Globularity: 0.0776447	Sterimol/B1: 2.67022	Sterimol/B2: 3.2439	Sterimol/B3: 4.88588
Sterimol/B4: 4.9302	Sterimol/L: 15.9838

Surface and Volume Properties
Accessible surface: 534.123	Positive charged surface: 398.616	Negative charged surface: 135.508	Volume: 293.5
Hydrophobic surface: 436.563	Hydrophilic surface: 97.56

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

MMs02549968
OAKWOOD-ZINC04245554