MMsINC Database Search


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MMsINC code: MMs02313542

Type: Ionized
Formula: C₉H₁₂NO₃S-

SMILES:

S(=O)(=O)([O-])C(NCc1ccccc1)C

InChI:

InChI=1/C9H13NO3S/c1-8(14(11,12)13)10-7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,11,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9477 kcal/mol

Physical Properties
Molecular Weight: 214.265 g/mol	logS: -1.42539	SlogP: 0.9338	Reactive groups: 0

Topological Properties
Globularity: 0.13468	Sterimol/B1: 2.30242	Sterimol/B2: 3.47992	Sterimol/B3: 3.92315
Sterimol/B4: 5.69645	Sterimol/L: 13.0472

Surface and Volume Properties
Accessible surface: 413.745	Positive charged surface: 205.921	Negative charged surface: 207.825	Volume: 192.5
Hydrophobic surface: 272.916	Hydrophilic surface: 140.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02313541
NCID-ZINC01678911