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PUBCHEM-ZINC06494151

MMsINC code: MMs03767037

Type: Neutral
Formula: C₈H₁₃NS

SMILES:

s1cccc1CC(NC)C

InChI:

InChI=1/C8H13NS/c1-7(9-2)6-8-4-3-5-10-8/h3-5,7,9H,6H2,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6114 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 155.265 g/mol	logS: -1.32073	SlogP: 1.89847	Reactive groups: 0

Topological Properties
Globularity: 0.155865	Sterimol/B1: 2.76706	Sterimol/B2: 3.38096	Sterimol/B3: 3.49659
Sterimol/B4: 5.41918	Sterimol/L: 10.7285

Surface and Volume Properties
Accessible surface: 360.171	Positive charged surface: 237.736	Negative charged surface: 122.435	Volume: 165.625
Hydrophobic surface: 324.125	Hydrophilic surface: 36.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs03767038
PUBCHEM-ZINC06494151