MMsINC Database Search


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MMsINC code: MMs01721306

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)C2N(Cc3c(C2)cccc3)C(=O)C)cc1

InChI:

InChI=1/C20H23N3O4S/c1-14(24)23-13-16-7-5-4-6-15(16)12-19(23)20(25)21-17-8-10-18(11-9-17)28(26,27)22(2)3/h4-11,19H,12-13H2,1-3H3,(H,21,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.119 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -3.52624	SlogP: 2.11517	Reactive groups: 0

Topological Properties
Globularity: 0.052174	Sterimol/B1: 2.17626	Sterimol/B2: 2.76801	Sterimol/B3: 5.03834
Sterimol/B4: 8.20139	Sterimol/L: 19.5584

Surface and Volume Properties
Accessible surface: 657.263	Positive charged surface: 424.625	Negative charged surface: 232.638	Volume: 365.875
Hydrophobic surface: 545.772	Hydrophilic surface: 111.491

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.