MMsINC Database Search


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MMsINC code: MMs03140120

Type: Neutral
Formula: C₉H₁₃NOS

SMILES:

s1cccc1C(NC(=O)C)CC

InChI:

InChI=1/C9H13NOS/c1-3-8(10-7(2)11)9-5-4-6-12-9/h4-6,8H,3H2,1-2H3,(H,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9967 kcal/mol

Physical Properties
Molecular Weight: 183.275 g/mol	logS: -1.87402	SlogP: 2.4308	Reactive groups: 0

Topological Properties
Globularity: 0.123248	Sterimol/B1: 2.35746	Sterimol/B2: 3.21847	Sterimol/B3: 3.52058
Sterimol/B4: 6.38089	Sterimol/L: 11.3039

Surface and Volume Properties
Accessible surface: 387.731	Positive charged surface: 219.373	Negative charged surface: 168.358	Volume: 180.875
Hydrophobic surface: 331.788	Hydrophilic surface: 55.943

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: no related molecules available.