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MMsINC code: MMs03644525

Type: Neutral
Formula: C₈H₁₄N₂O₂S

SMILES:

S(CCC(NCCC#N)C(O)=O)C

InChI:

InChI=1/C8H14N2O2S/c1-13-6-3-7(8(11)12)10-5-2-4-9/h7,10H,2-3,5-6H2,1H3,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.607 kcal/mol

Physical Properties
Molecular Weight: 202.278 g/mol	logS: -0.80626	SlogP: 0.695984	Reactive groups: 0

Topological Properties
Globularity: 0.0741126	Sterimol/B1: 2.80634	Sterimol/B2: 2.9884	Sterimol/B3: 3.35822
Sterimol/B4: 6.95579	Sterimol/L: 13.551

Surface and Volume Properties
Accessible surface: 435.281	Positive charged surface: 271.154	Negative charged surface: 164.127	Volume: 196.125
Hydrophobic surface: 218.904	Hydrophilic surface: 216.377

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03644526
PUBCHEM-ZINC06259715