MMsINC Database Search


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MMsINC code: MMs01960708

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1cc(ccc1)\C=C\1/SC(=O)N(CC(=O)NCCc2ccc(O)cc2)C/1=O

InChI:

InChI=1/C20H17ClN2O4S/c21-15-3-1-2-14(10-15)11-17-19(26)23(20(27)28-17)12-18(25)22-9-8-13-4-6-16(24)7-5-13/h1-7,10-11,24H,8-9,12H2,(H,22,25)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5528 kcal/mol

Physical Properties
Molecular Weight: 416.885 g/mol	logS: -5.35895	SlogP: 3.44077	Reactive groups: 0

Topological Properties
Globularity: 0.042468	Sterimol/B1: 2.38462	Sterimol/B2: 4.00265	Sterimol/B3: 4.08234
Sterimol/B4: 6.64481	Sterimol/L: 21.4633

Surface and Volume Properties
Accessible surface: 683.356	Positive charged surface: 341.785	Negative charged surface: 341.571	Volume: 362.625
Hydrophobic surface: 480.174	Hydrophilic surface: 203.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.