MMsINC Database Search


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MMsINC code: MMs01943458

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1ccc(cc1)\C=C/1\SC(=O)N(CC(=O)NCCc2ccc(O)cc2)C\1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0358 kcal/mol

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

Topological Properties
Globularity: 0.0416269	Sterimol/B1: 2.90127	Sterimol/B2: 4.18552	Sterimol/B3: 4.76496
Sterimol/B4: 4.92932	Sterimol/L: 22.6076

Surface and Volume Properties
Accessible surface: 682.881	Positive charged surface: 338.668	Negative charged surface: 344.213	Volume: 361.625
Hydrophobic surface: 476.384	Hydrophilic surface: 206.497

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.