MMsINC Database Search


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MMsINC code: MMs00971022

Type: Ionized
Formula: C₂₀H₂₁N₂O₅S-

SMILES:

S(=O)(=O)(N(C)c1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)CCC(=O)[O-]

InChI:

InChI=1/C20H22N2O5S/c1-14-4-3-5-16(12-14)21(2)28(26,27)17-6-7-18-15(13-17)10-11-22(18)19(23)8-9-20(24)25/h3-7,12-13H,8-11H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4521 kcal/mol

Physical Properties
Molecular Weight: 401.463 g/mol	logS: -3.89632	SlogP: 1.23929	Reactive groups: 0

Topological Properties
Globularity: 0.0753087	Sterimol/B1: 2.38121	Sterimol/B2: 3.83763	Sterimol/B3: 4.35569
Sterimol/B4: 7.66879	Sterimol/L: 18.9185

Surface and Volume Properties
Accessible surface: 632.908	Positive charged surface: 379.913	Negative charged surface: 252.995	Volume: 366.375
Hydrophobic surface: 449.051	Hydrophilic surface: 183.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
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:

MMs00971021
CHEMDIV-ZINC04936453