MMsINC Database Search


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MMsINC code: MMs00205292

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1ccccc1)NCC

InChI:

InChI=1/C21H23N3O2S/c1-3-22-21(27)24(13-15-7-5-4-6-8-15)14-17-11-16-9-10-18(26-2)12-19(16)23-20(17)25/h4-12H,3,13-14H2,1-2H3,(H,22,27)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3827 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -5.73165	SlogP: 3.6937	Reactive groups: 0

Topological Properties
Globularity: 0.0536747	Sterimol/B1: 2.3449	Sterimol/B2: 2.741	Sterimol/B3: 5.13325
Sterimol/B4: 10.3611	Sterimol/L: 17.8327

Surface and Volume Properties
Accessible surface: 645.42	Positive charged surface: 414.954	Negative charged surface: 230.466	Volume: 369.625
Hydrophobic surface: 506.039	Hydrophilic surface: 139.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.