MMsINC Database Search


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MMsINC code: MMs02748117

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(cc1C)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O3S/c1-17-6-9-21(10-7-17)30(28,29)26(22-11-8-18(2)13-19(22)3)16-23(27)25-15-20-5-4-12-24-14-20/h4-14H,15-16H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.627 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -4.91294	SlogP: 3.78496	Reactive groups: 0

Topological Properties
Globularity: 0.0767927	Sterimol/B1: 2.22577	Sterimol/B2: 2.96399	Sterimol/B3: 5.36918
Sterimol/B4: 11.0901	Sterimol/L: 18.2181

Surface and Volume Properties
Accessible surface: 696.999	Positive charged surface: 443.748	Negative charged surface: 253.251	Volume: 405.125
Hydrophobic surface: 592.099	Hydrophilic surface: 104.9

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.