MMsINC Database Search


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MMsINC code: MMs03877374

Type: Neutral
Formula: C₁₂H₁₁NOS

SMILES:

Sc1cc2c(cc1)cccc2NC(=O)C

InChI:

InChI=1/C12H11NOS/c1-8(14)13-12-4-2-3-9-5-6-10(15)7-11(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)=56.5819 kcal/mol

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

Topological Properties
Globularity: 0.0262805	Sterimol/B1: 2.41594	Sterimol/B2: 2.6044	Sterimol/B3: 4.60021
Sterimol/B4: 6.40633	Sterimol/L: 12.18

Surface and Volume Properties
Accessible surface: 420.948	Positive charged surface: 215.351	Negative charged surface: 193.919	Volume: 207
Hydrophobic surface: 326.503	Hydrophilic surface: 94.445

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.