MMsINC Database Search


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MMsINC code: MMs03877370

Type: Neutral
Formula: C₁₂H₁₁NOS

SMILES:

Sc1c2c(cc(NC(=O)C)cc2)ccc1

InChI:

InChI=1/C12H11NOS/c1-8(14)13-10-5-6-11-9(7-10)3-2-4-12(11)15/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)=56.5941 kcal/mol

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

Topological Properties
Globularity: 0.0172255	Sterimol/B1: 2.55481	Sterimol/B2: 2.59041	Sterimol/B3: 4.03488
Sterimol/B4: 4.54133	Sterimol/L: 12.9799

Surface and Volume Properties
Accessible surface: 423.11	Positive charged surface: 224.676	Negative charged surface: 187.86	Volume: 205
Hydrophobic surface: 325.592	Hydrophilic surface: 97.518

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.