MMsINC Database Search


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MMsINC code: MMs00878532

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)N(CC)c1ccc(cc1)CC

InChI:

InChI=1/C22H21N3O2S/c1-4-15-8-10-16(11-9-15)24(5-2)22(27)18-13-17-20(28-18)23-19-14(3)7-6-12-25(19)21(17)26/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.505 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -6.32792	SlogP: 4.93657	Reactive groups: 0

Topological Properties
Globularity: 0.0164192	Sterimol/B1: 2.03177	Sterimol/B2: 3.82751	Sterimol/B3: 4.31637
Sterimol/B4: 5.23171	Sterimol/L: 20.4498

Surface and Volume Properties
Accessible surface: 643.808	Positive charged surface: 371.374	Negative charged surface: 272.434	Volume: 364.5
Hydrophobic surface: 525.172	Hydrophilic surface: 118.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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.