MMsINC Database Search


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MMsINC code: MMs03504820

Type: Neutral
Formula: C₁₀H₁₀N₂O₃S

SMILES:

S1CC(N=C1c1ncccc1O)(C(O)=O)C

InChI:

InChI=1/C10H10N2O3S/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7/h2-4,13H,5H2,1H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2034 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -1.83712	SlogP: 1.1239	Reactive groups: 0

Topological Properties
Globularity: 0.108932	Sterimol/B1: 2.3269	Sterimol/B2: 3.83132	Sterimol/B3: 4.56261
Sterimol/B4: 4.87962	Sterimol/L: 12.2225

Surface and Volume Properties
Accessible surface: 425.003	Positive charged surface: 267.629	Negative charged surface: 157.375	Volume: 205.125
Hydrophobic surface: 223.647	Hydrophilic surface: 201.356

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03504821
PUBCHEM-ZINC06032145