MMsINC Database Search


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MMsINC code: MMs00896925

Type: Neutral
Formula: C₂₁H₂₂ClN₃S

SMILES:

Clc1cc(ccc1)CSc1nc(NC2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C21H22ClN3S/c22-16-8-6-7-15(13-16)14-26-21-24-19-12-5-4-11-18(19)20(25-21)23-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10,14H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.948 kcal/mol

Physical Properties
Molecular Weight: 383.947 g/mol	logS: -7.83861	SlogP: 6.5865	Reactive groups: 0

Topological Properties
Globularity: 0.0658097	Sterimol/B1: 2.86569	Sterimol/B2: 3.48919	Sterimol/B3: 4.88626
Sterimol/B4: 10.2989	Sterimol/L: 16.6379

Surface and Volume Properties
Accessible surface: 673.069	Positive charged surface: 383.564	Negative charged surface: 283.97	Volume: 367.125
Hydrophobic surface: 602.299	Hydrophilic surface: 70.77

Pharmacophoric Properties
Hydrogen bond donors: 1	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.