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MMsINC code: MMs02356060

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8793 kcal/mol

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

Topological Properties
Globularity: 0.0809604	Sterimol/B1: 2.87253	Sterimol/B2: 2.91963	Sterimol/B3: 3.41892
Sterimol/B4: 6.92217	Sterimol/L: 13.5316

Surface and Volume Properties
Accessible surface: 431.142	Positive charged surface: 272.789	Negative charged surface: 158.353	Volume: 197.625
Hydrophobic surface: 216.268	Hydrophilic surface: 214.874

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

MMs02356061
NCID-ZINC01733667