MMsINC Database Search


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MMsINC code: MMs00135883

Type: Neutral
Formula: C₁₃H₁₀ClNO₂S₂

SMILES:

Clc1c2c(sc1C(=O)NC1CCSC1=O)cccc2

InChI:

InChI=1/C13H10ClNO2S2/c14-10-7-3-1-2-4-9(7)19-11(10)12(16)15-8-5-6-18-13(8)17/h1-4,8H,5-6H2,(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4681 kcal/mol

Physical Properties
Molecular Weight: 311.813 g/mol	logS: -5.64845	SlogP: 3.3166	Reactive groups: 0

Topological Properties
Globularity: 0.0297291	Sterimol/B1: 3.1069	Sterimol/B2: 3.85786	Sterimol/B3: 4.50138
Sterimol/B4: 4.61074	Sterimol/L: 15.3121

Surface and Volume Properties
Accessible surface: 496.889	Positive charged surface: 217.221	Negative charged surface: 274.132	Volume: 257.5
Hydrophobic surface: 376.76	Hydrophilic surface: 120.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.