MMsINC Database Search


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MMsINC code: MMs01916645

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₃S

SMILES:

Clc1ncc(cc1)C(=O)NC(=S)Nc1cc2oc3c(c2cc1OC)cccc3

InChI:

InChI=1/C20H14ClN3O3S/c1-26-17-8-13-12-4-2-3-5-15(12)27-16(13)9-14(17)23-20(28)24-19(25)11-6-7-18(21)22-10-11/h2-10H,1H3,(H2,23,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.78 kcal/mol

Physical Properties
Molecular Weight: 411.869 g/mol	logS: -7.94816	SlogP: 4.7698	Reactive groups: 0

Topological Properties
Globularity: 0.0154677	Sterimol/B1: 2.40666	Sterimol/B2: 2.65108	Sterimol/B3: 3.16891
Sterimol/B4: 8.93178	Sterimol/L: 21.1942

Surface and Volume Properties
Accessible surface: 648.734	Positive charged surface: 344.591	Negative charged surface: 292.969	Volume: 351.125
Hydrophobic surface: 501.122	Hydrophilic surface: 147.612

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.