MMsINC Database Search


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MMsINC code: MMs02112497

Type: Ionized
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CC[NH+]1CC2=C(CC1)c1c(CC2)cccc1

InChI:

InChI=1/C21H23N2O2S/c22-26(24,25)19-9-5-16(6-10-19)11-13-23-14-12-21-18(15-23)8-7-17-3-1-2-4-20(17)21/h1-6,9-10H,7-8,11-15H2,(H-,22,24,25)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7847 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -4.24731	SlogP: 1.88924	Reactive groups: 0

Topological Properties
Globularity: 0.036529	Sterimol/B1: 3.24496	Sterimol/B2: 3.55195	Sterimol/B3: 3.79375
Sterimol/B4: 5.14773	Sterimol/L: 20.8403

Surface and Volume Properties
Accessible surface: 634.757	Positive charged surface: 378.594	Negative charged surface: 256.163	Volume: 357.875
Hydrophobic surface: 510.478	Hydrophilic surface: 124.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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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Parent related molecule:

MMs02112496
KEYORGANICS-ZINC03105977