MMsINC Database Search


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MMsINC code: MMs00621060

Type: Neutral
Formula: C₁₃H₁₀ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)\C=C\c1occc1

InChI:

InChI=1/C13H10ClN3O2S/c14-9-3-5-11(15-8-9)16-13(20)17-12(18)6-4-10-2-1-7-19-10/h1-8H,(H2,15,16,17,18,20)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3405 kcal/mol

Physical Properties
Molecular Weight: 307.761 g/mol	logS: -4.86316	SlogP: 2.8544	Reactive groups: 0

Topological Properties
Globularity: 0.000355321	Sterimol/B1: 2.16041	Sterimol/B2: 2.53309	Sterimol/B3: 3.91004
Sterimol/B4: 3.92296	Sterimol/L: 19.2794

Surface and Volume Properties
Accessible surface: 527.646	Positive charged surface: 248.255	Negative charged surface: 279.392	Volume: 260.875
Hydrophobic surface: 391.708	Hydrophilic surface: 135.938

Pharmacophoric Properties
Hydrogen bond donors: 2	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.