MMsINC Database Search


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MMsINC code: MMs02808684

Type: Neutral
Formula: C₁₆H₂₃N₃OS

SMILES:

S=C(NC1CCCC1)N1CCN(CC1)c1cc(O)ccc1

InChI:

InChI=1/C16H23N3OS/c20-15-7-3-6-14(12-15)18-8-10-19(11-9-18)16(21)17-13-4-1-2-5-13/h3,6-7,12-13,20H,1-2,4-5,8-11H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.159 kcal/mol

Physical Properties
Molecular Weight: 305.446 g/mol	logS: -3.41648	SlogP: 2.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0628977	Sterimol/B1: 2.56398	Sterimol/B2: 3.49511	Sterimol/B3: 4.01596
Sterimol/B4: 7.33617	Sterimol/L: 16.7417

Surface and Volume Properties
Accessible surface: 558.118	Positive charged surface: 384.457	Negative charged surface: 173.661	Volume: 303
Hydrophobic surface: 435.114	Hydrophilic surface: 123.004

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