MMsINC Database Search


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MMsINC code: MMs00909133

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(cc1)CC)CC(=O)NCc1cccnc1

InChI:

InChI=1/C21H23N3O3S/c1-3-16-6-8-18(9-7-16)21-24-19(15(2)27-21)13-28(26)14-20(25)23-12-17-5-4-10-22-11-17/h4-11H,3,12-14H2,1-2H3,(H,23,25)/t28-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9128 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.25706	SlogP: 3.70529	Reactive groups: 0

Topological Properties
Globularity: 0.0235401	Sterimol/B1: 2.21938	Sterimol/B2: 2.53368	Sterimol/B3: 4.52996
Sterimol/B4: 8.61811	Sterimol/L: 23.3433

Surface and Volume Properties
Accessible surface: 720.269	Positive charged surface: 480.149	Negative charged surface: 240.12	Volume: 379.625
Hydrophobic surface: 571.807	Hydrophilic surface: 148.462

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.