MMsINC Database Search


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MMsINC code: MMs02984702

Type: Ionized
Formula: C₉H₁₃N₂O₃S+

SMILES:

S(C(O)c1ccc([N+](=O)[O-])cc1)CC[NH3+]

InChI:

InChI=1/C9H12N2O3S/c10-5-6-15-9(12)7-1-3-8(4-2-7)11(13)14/h1-4,9,12H,5-6,10H2/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3732 kcal/mol

Physical Properties
Molecular Weight: 229.28 g/mol	logS: -2.48571	SlogP: 0.6563	Reactive groups: 0

Topological Properties
Globularity: 0.0413696	Sterimol/B1: 2.53784	Sterimol/B2: 2.70253	Sterimol/B3: 3.59966
Sterimol/B4: 4.84764	Sterimol/L: 15.2272

Surface and Volume Properties
Accessible surface: 440.523	Positive charged surface: 253.891	Negative charged surface: 186.632	Volume: 204.125
Hydrophobic surface: 214.263	Hydrophilic surface: 226.26

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02984701
PUBCHEM-ZINC03040750