MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02154288

Type: Neutral
Formula: C₂₃H₁₇ClN₂O₃S

SMILES:

Clc1cc(C(=O)c2ccccc2)c(N2C(=O)C(Sc3ccccc3N)CC2=O)cc1

InChI:

InChI=1/C23H17ClN2O3S/c24-15-10-11-18(16(12-15)22(28)14-6-2-1-3-7-14)26-21(27)13-20(23(26)29)30-19-9-5-4-8-17(19)25/h1-12,20H,13,25H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.34 kcal/mol

Physical Properties
Molecular Weight: 436.919 g/mol	logS: -7.24277	SlogP: 4.5774	Reactive groups: 0

Topological Properties
Globularity: 0.248349	Sterimol/B1: 2.31746	Sterimol/B2: 4.93991	Sterimol/B3: 5.30438
Sterimol/B4: 8.88801	Sterimol/L: 15.2887

Surface and Volume Properties
Accessible surface: 624.446	Positive charged surface: 299.803	Negative charged surface: 324.643	Volume: 386.625
Hydrophobic surface: 477.899	Hydrophilic surface: 146.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.