MMsINC Database Search


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MMsINC code: MMs03149026

Type: Neutral
Formula: C₁₀H₁₂N₂O₃S

SMILES:

S=C(N(CCC(O)=O)c1cc(O)ccc1)N

InChI:

InChI=1/C10H12N2O3S/c11-10(16)12(5-4-9(14)15)7-2-1-3-8(13)6-7/h1-3,6,13H,4-5H2,(H2,11,16)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1455 kcal/mol

Physical Properties
Molecular Weight: 240.283 g/mol	logS: -2.21601	SlogP: 0.9169	Reactive groups: 0

Topological Properties
Globularity: 0.190571	Sterimol/B1: 2.4087	Sterimol/B2: 4.12703	Sterimol/B3: 4.87085
Sterimol/B4: 5.184	Sterimol/L: 12.1137

Surface and Volume Properties
Accessible surface: 439.017	Positive charged surface: 244.691	Negative charged surface: 194.326	Volume: 213.5
Hydrophobic surface: 178.905	Hydrophilic surface: 260.112

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03149027
PUBCHEM-ZINC04661368