MMsINC Database Search


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MMsINC code: MMs01438414

Type: Neutral
Formula: C₂₁H₂₀N₄O₅S

SMILES:

S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(=O)NNC(=O)c1ncccc1

InChI:

InChI=1/C21H20N4O5S/c1-25(18-8-3-4-9-19(18)30-2)31(28,29)16-12-10-15(11-13-16)20(26)23-24-21(27)17-7-5-6-14-22-17/h3-14H,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.003 kcal/mol

Physical Properties
Molecular Weight: 440.48 g/mol	logS: -4.26598	SlogP: 1.9901	Reactive groups: 0

Topological Properties
Globularity: 0.0379847	Sterimol/B1: 2.08605	Sterimol/B2: 2.82507	Sterimol/B3: 5.45043
Sterimol/B4: 6.8863	Sterimol/L: 21.3188

Surface and Volume Properties
Accessible surface: 679.104	Positive charged surface: 411.518	Negative charged surface: 267.587	Volume: 391.375
Hydrophobic surface: 511.11	Hydrophilic surface: 167.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.