MMsINC Database Search


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MMsINC code: MMs00960790

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1cc(cc(c1)C)C)c1c(n[nH]c1C)C

InChI:

InChI=1/C20H22N4O3S/c1-12-9-13(2)11-18(10-12)21-20(25)16-5-7-17(8-6-16)24-28(26,27)19-14(3)22-23-15(19)4/h5-11,24H,1-4H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7135 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -5.02737	SlogP: 3.69648	Reactive groups: 0

Topological Properties
Globularity: 0.0546057	Sterimol/B1: 2.26256	Sterimol/B2: 4.06789	Sterimol/B3: 4.17727
Sterimol/B4: 7.28668	Sterimol/L: 18.145

Surface and Volume Properties
Accessible surface: 648.633	Positive charged surface: 380.9	Negative charged surface: 267.734	Volume: 365.5
Hydrophobic surface: 478.596	Hydrophilic surface: 170.037

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.