MMsINC Database Search


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MMsINC code: MMs00141664

Type: Ionized
Formula: C₁₀H₁₁N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc2CC(=O)N(c2cc1)CC

InChI:

InChI=1/C10H11N2O3S/c1-2-12-9-4-3-8(16(11,14)15)5-7(9)6-10(12)13/h3-5H,2,6H2,1H3,(H-,11,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0804 kcal/mol

Physical Properties
Molecular Weight: 239.275 g/mol	logS: -2.24306	SlogP: 0.56717	Reactive groups: 0

Topological Properties
Globularity: 0.0736264	Sterimol/B1: 2.43794	Sterimol/B2: 2.78157	Sterimol/B3: 3.78141
Sterimol/B4: 5.64907	Sterimol/L: 12.5454

Surface and Volume Properties
Accessible surface: 413.074	Positive charged surface: 218.571	Negative charged surface: 194.503	Volume: 203.125
Hydrophobic surface: 245.929	Hydrophilic surface: 167.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00141663
ASINEX-ZINC00619777