MMsINC Database Search


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MMsINC code: MMs03132697

Type: Neutral
Formula: C₉H₁₃NOS

SMILES:

s1cccc1C(NC(=O)CC)C

InChI:

InChI=1/C9H13NOS/c1-3-9(11)10-7(2)8-5-4-6-12-8/h4-7H,3H2,1-2H3,(H,10,11)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.50126 kcal/mol

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

Topological Properties
Globularity: 0.0952104	Sterimol/B1: 2.89529	Sterimol/B2: 3.07429	Sterimol/B3: 3.8345
Sterimol/B4: 4.54406	Sterimol/L: 12.8432

Surface and Volume Properties
Accessible surface: 398.48	Positive charged surface: 234.23	Negative charged surface: 164.25	Volume: 183.25
Hydrophobic surface: 320.483	Hydrophilic surface: 77.997

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.