MMsINC Database Search


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MMsINC code: MMs02621232

Type: Neutral
Formula: C₁₀H₁₃NOS

SMILES:

s1c2c(cc1)C(NC(=O)C)CCC2

InChI:

InChI=1/C10H13NOS/c1-7(12)11-9-3-2-4-10-8(9)5-6-13-10/h5-6,9H,2-4H2,1H3,(H,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4793 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -1.93245	SlogP: 2.35707	Reactive groups: 0

Topological Properties
Globularity: 0.0985951	Sterimol/B1: 2.58435	Sterimol/B2: 3.51299	Sterimol/B3: 3.63298
Sterimol/B4: 6.03602	Sterimol/L: 11.3271

Surface and Volume Properties
Accessible surface: 387.692	Positive charged surface: 235.13	Negative charged surface: 152.562	Volume: 186.625
Hydrophobic surface: 344.668	Hydrophilic surface: 43.024

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.