MMsINC Database Search


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MMsINC code: MMs02094458

Type: Neutral
Formula: C₂₁H₂₁N₃S

SMILES:

S(Cc1nc(nc(N2CCCC2)c1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21N3S/c1-3-9-17(10-4-1)21-22-18(16-25-19-11-5-2-6-12-19)15-20(23-21)24-13-7-8-14-24/h1-6,9-12,15H,7-8,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.348 kcal/mol

Physical Properties
Molecular Weight: 347.486 g/mol	logS: -6.70667	SlogP: 5.3025	Reactive groups: 0

Topological Properties
Globularity: 0.0524066	Sterimol/B1: 2.44606	Sterimol/B2: 3.55368	Sterimol/B3: 4.17606
Sterimol/B4: 11.1161	Sterimol/L: 16.7153

Surface and Volume Properties
Accessible surface: 638.004	Positive charged surface: 384.731	Negative charged surface: 247.737	Volume: 346.875
Hydrophobic surface: 563.624	Hydrophilic surface: 74.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.