MMsINC Database Search


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MMsINC code: MMs01453012

Type: Neutral
Formula: C₂₄H₂₂N₄O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)c2n(nc(c2)-c2ccccc2)-c2ccccc2)cc
1

InChI:

InChI=1/C24H22N4O3S/c1-27(2)32(30,31)21-15-13-19(14-16-21)25-24(29)23-17-22(18-9-5-3-6-10-18)26-28(23)20-11-7-4-8-12-20/h3-17H,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.753 kcal/mol

Physical Properties
Molecular Weight: 446.531 g/mol	logS: -5.97044	SlogP: 4.0419	Reactive groups: 0

Topological Properties
Globularity: 0.0333474	Sterimol/B1: 2.18005	Sterimol/B2: 5.49123	Sterimol/B3: 6.33357
Sterimol/B4: 7.89906	Sterimol/L: 19.6063

Surface and Volume Properties
Accessible surface: 725.957	Positive charged surface: 419.194	Negative charged surface: 306.763	Volume: 414.875
Hydrophobic surface: 625.255	Hydrophilic surface: 100.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.