MMsINC Database Search


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MMsINC code: MMs01867028

Type: Neutral
Formula: C₂₁H₁₉N₅OS

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C21H19N5OS/c1-2-15-8-10-16(11-9-15)25-19(27)13-28-21-18-12-24-26(20(18)22-14-23-21)17-6-4-3-5-7-17/h3-12,14H,2,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.96 kcal/mol

Physical Properties
Molecular Weight: 389.483 g/mol	logS: -7.37106	SlogP: 4.10867	Reactive groups: 0

Topological Properties
Globularity: 0.0100349	Sterimol/B1: 2.26499	Sterimol/B2: 3.51349	Sterimol/B3: 3.76085
Sterimol/B4: 5.02849	Sterimol/L: 23.7447

Surface and Volume Properties
Accessible surface: 682.538	Positive charged surface: 428.873	Negative charged surface: 248.201	Volume: 366.625
Hydrophobic surface: 524.904	Hydrophilic surface: 157.634

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.