MMsINC Database Search


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MMsINC code: MMs00254855

Type: Neutral
Formula: C₁₀H₉NO₂S

SMILES:

S1C(Cc2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C10H9NO2S/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.7946 kcal/mol

Physical Properties
Molecular Weight: 207.253 g/mol	logS: -3.17647	SlogP: 1.58067	Reactive groups: 0

Topological Properties
Globularity: 0.0634827	Sterimol/B1: 2.72781	Sterimol/B2: 3.39555	Sterimol/B3: 3.56806
Sterimol/B4: 4.1993	Sterimol/L: 11.9456

Surface and Volume Properties
Accessible surface: 383.753	Positive charged surface: 187.472	Negative charged surface: 196.281	Volume: 183.625
Hydrophobic surface: 222.231	Hydrophilic surface: 161.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.