MMsINC Database Search


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MMsINC code: MMs00960789

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1ccc(cc1)CC)c1c(n[nH]c1C)C

InChI:

InChI=1/C20H22N4O3S/c1-4-15-5-9-17(10-6-15)21-20(25)16-7-11-18(12-8-16)24-28(26,27)19-13(2)22-23-14(19)3/h5-12,24H,4H2,1-3H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.187 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -5.06867	SlogP: 3.64201	Reactive groups: 0

Topological Properties
Globularity: 0.059047	Sterimol/B1: 2.71408	Sterimol/B2: 4.24436	Sterimol/B3: 4.7211
Sterimol/B4: 5.54655	Sterimol/L: 19.7885

Surface and Volume Properties
Accessible surface: 651.803	Positive charged surface: 382.931	Negative charged surface: 268.872	Volume: 366.25
Hydrophobic surface: 458.669	Hydrophilic surface: 193.134

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.