MMsINC Database Search


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MMsINC code: MMs01453984

Type: Neutral
Formula: C₂₃H₃₀N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)N1CCc2c(C1)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C23H29N3O3S/c1-18-7-8-19(2)22(15-18)30(28,29)26-13-11-24(12-14-26)17-23(27)25-10-9-20-5-3-4-6-21(20)16-25/h3-8,15H,9-14,16-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.708 kcal/mol

Physical Properties
Molecular Weight: 428.577 g/mol	logS: -3.97352	SlogP: 1.04391	Reactive groups: 0

Topological Properties
Globularity: 0.114465	Sterimol/B1: 2.12989	Sterimol/B2: 3.07688	Sterimol/B3: 6.38322
Sterimol/B4: 8.20393	Sterimol/L: 18.0835

Surface and Volume Properties
Accessible surface: 712.68	Positive charged surface: 474.32	Negative charged surface: 238.361	Volume: 419.875
Hydrophobic surface: 615.557	Hydrophilic surface: 97.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01453985
ENAMINE-ZINC03456019