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MMsINC code: MMs02958334

Type: Neutral
Formula: C₂₁H₂₈ClN₃OS

SMILES:

Clc1cccc(NC(=S)N(Cc2occc2)C2CCN(CC2)C(C)C)c1C

InChI:

InChI=1/C21H28ClN3OS/c1-15(2)24-11-9-17(10-12-24)25(14-18-6-5-13-26-18)21(27)23-20-8-4-7-19(22)16(20)3/h4-8,13,15,17H,9-12,14H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.63 kcal/mol

Physical Properties
Molecular Weight: 405.994 g/mol	logS: -6.2947	SlogP: 5.57962	Reactive groups: 0

Topological Properties
Globularity: 0.0700008	Sterimol/B1: 3.53714	Sterimol/B2: 3.57157	Sterimol/B3: 5.43825
Sterimol/B4: 6.82459	Sterimol/L: 18.1706

Surface and Volume Properties
Accessible surface: 645.671	Positive charged surface: 371.721	Negative charged surface: 273.95	Volume: 393.25
Hydrophobic surface: 545.382	Hydrophilic surface: 100.289

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

MMs02958335
PUBCHEM-ZINC02912846