MMsINC Database Search


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MMsINC code: MMs02886576

Type: Neutral
Formula: C₁₁H₂₀N₂O₂S

SMILES:

S=C=NCCCCCNC(OC(C)(C)C)=O

InChI:

InChI=1/C11H20N2O2S/c1-11(2,3)15-10(14)13-8-6-4-5-7-12-9-16/h4-8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7079 kcal/mol

Physical Properties
Molecular Weight: 244.359 g/mol	logS: -2.58094	SlogP: 2.7842	Reactive groups: 1

Topological Properties
Globularity: 0.0467661	Sterimol/B1: 2.40572	Sterimol/B2: 2.93239	Sterimol/B3: 3.8409
Sterimol/B4: 4.9117	Sterimol/L: 18.8122

Surface and Volume Properties
Accessible surface: 529.734	Positive charged surface: 345.552	Negative charged surface: 184.182	Volume: 247.5
Hydrophobic surface: 303.24	Hydrophilic surface: 226.494

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.