MMsINC Database Search


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MMsINC code: MMs01498222

Type: Neutral
Formula: C₂₁H₂₇ClN₃O₃S+

SMILES:

Clc1cccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)c1C

InChI:

InChI=1/C21H26ClN3O3S/c1-15-7-8-18(13-16(15)2)29(27,28)25-11-9-24(10-12-25)14-21(26)23-20-6-4-5-19(22)17(20)3/h4-8,13H,9-12,14H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1367 kcal/mol

Physical Properties
Molecular Weight: 436.984 g/mol	logS: -5.15981	SlogP: 1.79316	Reactive groups: 0

Topological Properties
Globularity: 0.109149	Sterimol/B1: 2.07425	Sterimol/B2: 3.23849	Sterimol/B3: 5.23455
Sterimol/B4: 9.20687	Sterimol/L: 16.7765

Surface and Volume Properties
Accessible surface: 688.072	Positive charged surface: 401.256	Negative charged surface: 286.816	Volume: 410.125
Hydrophobic surface: 578.456	Hydrophilic surface: 109.616

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

MMs01498223
ENAMINE-ZINC03539291