MMsINC Database Search


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MMsINC code: MMs00170871

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H23N3O3S/c1-13-9-14(2)18(15(3)10-13)25(23,24)21(4)12-17(22)20-11-16-5-7-19-8-6-16/h5-10H,11-12H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8101 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -2.77563	SlogP: 2.21016	Reactive groups: 0

Topological Properties
Globularity: 0.117078	Sterimol/B1: 2.25306	Sterimol/B2: 2.6794	Sterimol/B3: 5.39767
Sterimol/B4: 9.44991	Sterimol/L: 15.4965

Surface and Volume Properties
Accessible surface: 592.452	Positive charged surface: 410.592	Negative charged surface: 181.86	Volume: 339.375
Hydrophobic surface: 491.984	Hydrophilic surface: 100.468

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.