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MMsINC code: MMs01028495

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S1N(C(C(=O)Nc2ccc(cc2)CN2CCOCC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H23N3O3S/c1-15(24-21(26)18-4-2-3-5-19(18)28-24)20(25)22-17-8-6-16(7-9-17)14-23-10-12-27-13-11-23/h2-9,15H,10-14H2,1H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.274 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.19375	SlogP: 3.2753	Reactive groups: 0

Topological Properties
Globularity: 0.0446801	Sterimol/B1: 2.17482	Sterimol/B2: 3.16882	Sterimol/B3: 4.52365
Sterimol/B4: 7.36969	Sterimol/L: 19.9591

Surface and Volume Properties
Accessible surface: 665.15	Positive charged surface: 439.813	Negative charged surface: 225.337	Volume: 371
Hydrophobic surface: 574.694	Hydrophilic surface: 90.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01028496
CHEMDIV-ZINC06800004