MMsINC Database Search


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MMsINC code: MMs00913410

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₃S

SMILES:

Clc1ccccc1CN1c2cc(ccc2SCC1=O)C(=O)NCc1occc1

InChI:

InChI=1/C21H17ClN2O3S/c22-17-6-2-1-4-15(17)12-24-18-10-14(7-8-19(18)28-13-20(24)25)21(26)23-11-16-5-3-9-27-16/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)=108.195 kcal/mol

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

Topological Properties
Globularity: 0.072922	Sterimol/B1: 2.51709	Sterimol/B2: 3.29977	Sterimol/B3: 4.34724
Sterimol/B4: 8.69492	Sterimol/L: 17.8044

Surface and Volume Properties
Accessible surface: 632.072	Positive charged surface: 318.079	Negative charged surface: 313.993	Volume: 363.625
Hydrophobic surface: 504.253	Hydrophilic surface: 127.819

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.