MMsINC Database Search


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MMsINC code: MMs00405473

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(C(=O)NC)c(cc1)C

InChI:

InChI=1/C15H17N3O3S/c1-11-5-6-13(8-14(11)15(19)16-2)22(20,21)18-10-12-4-3-7-17-9-12/h3-9,18H,10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.199 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.35267	SlogP: 1.49452	Reactive groups: 0

Topological Properties
Globularity: 0.134643	Sterimol/B1: 2.918	Sterimol/B2: 3.5381	Sterimol/B3: 6.13768
Sterimol/B4: 7.22292	Sterimol/L: 15.1543

Surface and Volume Properties
Accessible surface: 556.053	Positive charged surface: 365.659	Negative charged surface: 190.394	Volume: 290.5
Hydrophobic surface: 418.086	Hydrophilic surface: 137.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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.