MMsINC Database Search


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MMsINC code: MMs00135884

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4723 kcal/mol

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

Topological Properties
Globularity: 0.0297292	Sterimol/B1: 3.10887	Sterimol/B2: 3.8562	Sterimol/B3: 4.50162
Sterimol/B4: 4.61062	Sterimol/L: 15.3117

Surface and Volume Properties
Accessible surface: 496.671	Positive charged surface: 218.402	Negative charged surface: 272.733	Volume: 257.125
Hydrophobic surface: 376.791	Hydrophilic surface: 119.88

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.