MMsINC Database Search


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MMsINC code: MMs03877375

Type: Neutral
Formula: C₁₂H₁₁NOS

SMILES:

Sc1cc2c(cc1)c(NC(=O)C)ccc2

InChI:

InChI=1/C12H11NOS/c1-8(14)13-12-4-2-3-9-7-10(15)5-6-11(9)12/h2-7,15H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9924 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -4.49019	SlogP: 3.0869	Reactive groups: 0

Topological Properties
Globularity: 0.0171579	Sterimol/B1: 2.54428	Sterimol/B2: 2.56829	Sterimol/B3: 3.33143
Sterimol/B4: 6.27996	Sterimol/L: 13.6524

Surface and Volume Properties
Accessible surface: 419.82	Positive charged surface: 215.968	Negative charged surface: 193.548	Volume: 206.125
Hydrophobic surface: 323.667	Hydrophilic surface: 96.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.