MMsINC Database Search


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MMsINC code: MMs00227102

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)CSc2ncc(n2C(=O)CC)-c2ccccc2)cc1

InChI:

InChI=1/C20H18ClN3O2S/c1-2-19(26)24-17(14-6-4-3-5-7-14)12-22-20(24)27-13-18(25)23-16-10-8-15(21)9-11-16/h3-12H,2,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.425 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -7.22859	SlogP: 4.9845	Reactive groups: 0

Topological Properties
Globularity: 0.0148429	Sterimol/B1: 2.23751	Sterimol/B2: 2.43348	Sterimol/B3: 3.34247
Sterimol/B4: 8.35162	Sterimol/L: 21.6331

Surface and Volume Properties
Accessible surface: 663.6	Positive charged surface: 371.478	Negative charged surface: 292.122	Volume: 358.125
Hydrophobic surface: 541.7	Hydrophilic surface: 121.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.