MMsINC Database Search


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MMsINC code: MMs00938357

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃S

SMILES:

Clc1ccc(cc1)CN1c2cc(ccc2SCC1=O)C(=O)NCc1occc1

InChI:

InChI=1/C21H17ClN2O3S/c22-16-6-3-14(4-7-16)12-24-18-10-15(5-8-19(18)28-13-20(24)25)21(26)23-11-17-2-1-9-27-17/h1-10H,11-13H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2325 kcal/mol

Physical Properties
Molecular Weight: 412.897 g/mol	logS: -6.81901	SlogP: 5.0347	Reactive groups: 0

Topological Properties
Globularity: 0.0740222	Sterimol/B1: 3.17822	Sterimol/B2: 4.62109	Sterimol/B3: 5.9544
Sterimol/B4: 6.28884	Sterimol/L: 17.4766

Surface and Volume Properties
Accessible surface: 653.372	Positive charged surface: 308.292	Negative charged surface: 345.081	Volume: 364
Hydrophobic surface: 517.792	Hydrophilic surface: 135.58

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.