MMsINC Database Search


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MMsINC code: MMs01581153

Type: Neutral
Formula: C₂₁H₂₀ClN₃OS

SMILES:

Clc1c2c(cccc2SCC(=O)N2CCN(CC2)c2ncccc2)ccc1

InChI:

InChI=1/C21H20ClN3OS/c22-17-7-3-5-16-6-4-8-18(21(16)17)27-15-20(26)25-13-11-24(12-14-25)19-9-1-2-10-23-19/h1-10H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.121 kcal/mol

Physical Properties
Molecular Weight: 397.93 g/mol	logS: -6.00874	SlogP: 4.3291	Reactive groups: 0

Topological Properties
Globularity: 0.0345823	Sterimol/B1: 3.15986	Sterimol/B2: 3.22831	Sterimol/B3: 4.22308
Sterimol/B4: 6.60164	Sterimol/L: 20.0722

Surface and Volume Properties
Accessible surface: 635.276	Positive charged surface: 386.666	Negative charged surface: 239.026	Volume: 365.75
Hydrophobic surface: 568.902	Hydrophilic surface: 66.374

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.