MMsINC Database Search


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MMsINC code: MMs01266260

Type: Tautomer
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CN1CC(CCC1)C

InChI:

InChI=1/C16H25N3O3S/c1-13-3-2-10-19(11-13)12-16(20)18-9-8-14-4-6-15(7-5-14)23(17,21)22/h4-7,13H,2-3,8-12H2,1H3,(H,18,20)(H2,17,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3489 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.6729	SlogP: 0.72457	Reactive groups: 0

Topological Properties
Globularity: 0.0341822	Sterimol/B1: 3.02096	Sterimol/B2: 3.44006	Sterimol/B3: 4.12654
Sterimol/B4: 5.23594	Sterimol/L: 20.6144

Surface and Volume Properties
Accessible surface: 616.625	Positive charged surface: 424.245	Negative charged surface: 192.38	Volume: 321.625
Hydrophobic surface: 420.363	Hydrophilic surface: 196.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01266259
ENAMINE-ZINC02636911