MMsINC Database Search


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MMsINC code: MMs00206026

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₃S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H14ClN3O3S/c1-21-11-5-3-9(7-12(11)22-2)14(20)19-15(23)18-13-6-4-10(16)8-17-13/h3-8H,1-2H3,(H2,17,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.991 kcal/mol

Physical Properties
Molecular Weight: 351.814 g/mol	logS: -4.70653	SlogP: 2.879	Reactive groups: 0

Topological Properties
Globularity: 0.00439905	Sterimol/B1: 1.969	Sterimol/B2: 2.36536	Sterimol/B3: 2.51186
Sterimol/B4: 7.57785	Sterimol/L: 19.0426

Surface and Volume Properties
Accessible surface: 586.819	Positive charged surface: 362.653	Negative charged surface: 224.165	Volume: 298.25
Hydrophobic surface: 449.581	Hydrophilic surface: 137.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.