MMsINC Database Search


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MMsINC code: MMs03035269

Type: Ionized
Formula: C₂₃H₂₄N₂O₃S₂

SMILES:

S\1c2cc(ccc2N(CCCS(=O)(=O)[O-])/C/1=C\c1[n+](c2c(cc1)cccc2)C
C)C

InChI:

InChI=1/C23H24N2O3S2/c1-3-24-19(11-10-18-7-4-5-8-20(18)24)16-23-25(13-6-14-30(26,27)28)21-12-9-17(2)15-22(21)29-23/h4-5,7-12,15-16H,3,6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5116 kcal/mol

Physical Properties
Molecular Weight: 440.588 g/mol	logS: -5.9881	SlogP: 4.56802	Reactive groups: 0

Topological Properties
Globularity: 0.0955099	Sterimol/B1: 2.3223	Sterimol/B2: 3.34204	Sterimol/B3: 4.50967
Sterimol/B4: 10.612	Sterimol/L: 17.4079

Surface and Volume Properties
Accessible surface: 654.403	Positive charged surface: 346.163	Negative charged surface: 305.557	Volume: 408.125
Hydrophobic surface: 481.889	Hydrophilic surface: 172.514

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03035268
PUBCHEM-ZINC03656559