MMsINC Database Search


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MMsINC code: MMs02305743

Type: Ionized
Formula: C₈H₁₀NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc(NCC)ccc1

InChI:

InChI=1/C8H11NO3S/c1-2-9-7-4-3-5-8(6-7)13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5749 kcal/mol

Physical Properties
Molecular Weight: 200.238 g/mol	logS: -1.63014	SlogP: 1.0225	Reactive groups: 0

Topological Properties
Globularity: 0.0338606	Sterimol/B1: 2.56827	Sterimol/B2: 3.23196	Sterimol/B3: 3.6331
Sterimol/B4: 5.22717	Sterimol/L: 12.7775

Surface and Volume Properties
Accessible surface: 384.818	Positive charged surface: 189.471	Negative charged surface: 195.347	Volume: 173.375
Hydrophobic surface: 229.714	Hydrophilic surface: 155.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02305742
NCID-ZINC01669691