MMsINC Database Search


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MMsINC code: MMs02245756

Type: Neutral
Formula: C₁₂H₁₃NOS

SMILES:

S(C)C1c2c3N(CCCc3ccc2)C1=O

InChI:

InChI=1/C12H13NOS/c1-15-11-9-6-2-4-8-5-3-7-13(10(8)9)12(11)14/h2,4,6,11H,3,5,7H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3763 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -2.9809	SlogP: 2.47897	Reactive groups: 0

Topological Properties
Globularity: 0.0628837	Sterimol/B1: 2.65877	Sterimol/B2: 3.30899	Sterimol/B3: 4.25252
Sterimol/B4: 5.71907	Sterimol/L: 11.9718

Surface and Volume Properties
Accessible surface: 406.383	Positive charged surface: 253.89	Negative charged surface: 152.493	Volume: 209.5
Hydrophobic surface: 340.289	Hydrophilic surface: 66.094

Pharmacophoric Properties
Hydrogen bond donors: 0	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.