MMsINC Database Search


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MMsINC code: MMs01027339

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1N=C(c2sc3c(c2C1=O)cccc3)C

InChI:

InChI=1/C21H18ClN3O2S/c1-13-20-19(16-4-2-3-5-17(16)28-20)21(27)25(24-13)12-18(26)23-11-10-14-6-8-15(22)9-7-14/h2-9H,10-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8168 kcal/mol

Physical Properties
Molecular Weight: 411.913 g/mol	logS: -6.4824	SlogP: 4.09337	Reactive groups: 0

Topological Properties
Globularity: 0.0584466	Sterimol/B1: 2.07941	Sterimol/B2: 3.65061	Sterimol/B3: 4.9646
Sterimol/B4: 9.4005	Sterimol/L: 19.9462

Surface and Volume Properties
Accessible surface: 679.654	Positive charged surface: 347.115	Negative charged surface: 327.458	Volume: 371
Hydrophobic surface: 588.839	Hydrophilic surface: 90.815

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.