MMsINC Database Search


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MMsINC code: MMs02216074

Type: Neutral
Formula: C₉H₁₀N₂OS

SMILES:

S=C(Nc1ccccc1)NC(=O)C

InChI:

InChI=1/C9H10N2OS/c1-7(12)10-9(13)11-8-5-3-2-4-6-8/h2-6H,1H3,(H2,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5788 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -3.05782	SlogP: 1.5195	Reactive groups: 0

Topological Properties
Globularity: 0.0280717	Sterimol/B1: 2.68974	Sterimol/B2: 2.95767	Sterimol/B3: 3.80311
Sterimol/B4: 3.87842	Sterimol/L: 13.3181

Surface and Volume Properties
Accessible surface: 392.432	Positive charged surface: 219.765	Negative charged surface: 172.667	Volume: 179.5
Hydrophobic surface: 267.251	Hydrophilic surface: 125.181

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