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MMsINC code: MMs01801395

Type: Neutral
Formula: C₁₂H₁₀ClN₃O₃S₂

SMILES:

Clc1ccc(nc1)NC(=O)CSC(=S)N1C(=O)CCC1=O

InChI:

InChI=1/C12H10ClN3O3S2/c13-7-1-2-8(14-5-7)15-9(17)6-21-12(20)16-10(18)3-4-11(16)19/h1-2,5H,3-4,6H2,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0899 kcal/mol

Physical Properties
Molecular Weight: 343.815 g/mol	logS: -4.42938	SlogP: 1.8406	Reactive groups: 0

Topological Properties
Globularity: 0.00745902	Sterimol/B1: 2.3528	Sterimol/B2: 2.52949	Sterimol/B3: 4.35993
Sterimol/B4: 4.64064	Sterimol/L: 18.0515

Surface and Volume Properties
Accessible surface: 535.645	Positive charged surface: 267.827	Negative charged surface: 267.818	Volume: 271.875
Hydrophobic surface: 325.486	Hydrophilic surface: 210.159

Pharmacophoric Properties
Hydrogen bond donors: 1	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.