MMsINC Database Search


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MMsINC code: MMs00722575

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)Cc1ccncc1)NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C22H21N3O2S/c1-2-27-20-5-3-4-18(15-20)21(26)25-22(28)24-19-8-6-16(7-9-19)14-17-10-12-23-13-11-17/h3-13,15H,2,14H2,1H3,(H2,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.969 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -6.05419	SlogP: 4.19787	Reactive groups: 0

Topological Properties
Globularity: 0.0240598	Sterimol/B1: 2.40051	Sterimol/B2: 3.55695	Sterimol/B3: 4.37292
Sterimol/B4: 5.97479	Sterimol/L: 22.811

Surface and Volume Properties
Accessible surface: 694.1	Positive charged surface: 446.081	Negative charged surface: 248.019	Volume: 377.25
Hydrophobic surface: 539.397	Hydrophilic surface: 154.703

Pharmacophoric Properties
Hydrogen bond donors: 2	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.