MMsINC Database Search


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MMsINC code: MMs01237612

Type: Tautomer
Formula: C₁₂H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CN2CCCC2)cc1

InChI:

InChI=1/C12H17N3O3S/c13-19(17,18)11-5-3-10(4-6-11)14-12(16)9-15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,16)(H2,13,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1587 kcal/mol

Physical Properties
Molecular Weight: 283.352 g/mol	logS: -2.26385	SlogP: 0.3683	Reactive groups: 0

Topological Properties
Globularity: 0.0489367	Sterimol/B1: 2.42014	Sterimol/B2: 2.75505	Sterimol/B3: 4.03165
Sterimol/B4: 5.61664	Sterimol/L: 16.7514

Surface and Volume Properties
Accessible surface: 510.135	Positive charged surface: 335.194	Negative charged surface: 174.94	Volume: 251.625
Hydrophobic surface: 337.291	Hydrophilic surface: 172.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01237611
ENAMINE-ZINC01036661