MMsINC Database Search


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MMsINC code: MMs02988485

Type: Ionized
Formula: C₂₁H₂₂N₃O₂S+

SMILES:

S\1c2c(NC(=O)/C/1=C\c1ccccc1)cc(cc2)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C21H21N3O2S/c1-23-9-11-24(12-10-23)21(26)16-7-8-18-17(14-16)22-20(25)19(27-18)13-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,22,25)/p+1/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.154 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -4.56325	SlogP: 1.7424	Reactive groups: 0

Topological Properties
Globularity: 0.0527477	Sterimol/B1: 2.26401	Sterimol/B2: 3.60811	Sterimol/B3: 5.12583
Sterimol/B4: 5.276	Sterimol/L: 20.1348

Surface and Volume Properties
Accessible surface: 657.467	Positive charged surface: 449.172	Negative charged surface: 208.294	Volume: 363.125
Hydrophobic surface: 486.98	Hydrophilic surface: 170.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02988484
PUBCHEM-ZINC03064196