MMsINC Database Search


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MMsINC code: MMs00067560

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂S

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(SC)cc1OC

InChI:

InChI=1/C14H13ClN2O2S/c1-19-12-7-10(20-2)4-5-11(12)14(18)17-13-6-3-9(15)8-16-13/h3-8H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3603 kcal/mol

Physical Properties
Molecular Weight: 308.789 g/mol	logS: -4.21406	SlogP: 3.7178	Reactive groups: 0

Topological Properties
Globularity: 0.00718601	Sterimol/B1: 2.3595	Sterimol/B2: 2.39447	Sterimol/B3: 2.42914
Sterimol/B4: 7.82863	Sterimol/L: 17.3012

Surface and Volume Properties
Accessible surface: 536.161	Positive charged surface: 304.332	Negative charged surface: 231.829	Volume: 271.875
Hydrophobic surface: 440.13	Hydrophilic surface: 96.031

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.