MMsINC Database Search


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MMsINC code: MMs01374492

Type: Neutral
Formula: C₂₂H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NCc1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H29N3O3S/c1-18(2)20-8-10-21(11-9-20)29(27,28)25-14-12-24(13-15-25)17-22(26)23-16-19-6-4-3-5-7-19/h3-11,18H,12-17H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0226 kcal/mol

Physical Properties
Molecular Weight: 416.566 g/mol	logS: -4.76561	SlogP: 1.282	Reactive groups: 0

Topological Properties
Globularity: 0.0506454	Sterimol/B1: 3.62055	Sterimol/B2: 4.00202	Sterimol/B3: 4.04264
Sterimol/B4: 6.72847	Sterimol/L: 22.1259

Surface and Volume Properties
Accessible surface: 729.966	Positive charged surface: 486.809	Negative charged surface: 243.158	Volume: 412.875
Hydrophobic surface: 558.358	Hydrophilic surface: 171.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01374493
ENAMINE-ZINC03327750