MMsINC Database Search


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MMsINC code: MMs02664741

Type: Neutral
Formula: C₁₀H₁₁ClOS₂

SMILES:

Clc1cc(C2SCCCS2)c(O)cc1

InChI:

InChI=1/C10H11ClOS2/c11-7-2-3-9(12)8(6-7)10-13-4-1-5-14-10/h2-3,6,10,12H,1,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.67 kcal/mol

Physical Properties
Molecular Weight: 246.782 g/mol	logS: -3.94588	SlogP: 4.0098	Reactive groups: 0

Topological Properties
Globularity: 0.0494913	Sterimol/B1: 2.94011	Sterimol/B2: 3.25827	Sterimol/B3: 4.13418
Sterimol/B4: 4.74308	Sterimol/L: 12.3585

Surface and Volume Properties
Accessible surface: 412.004	Positive charged surface: 220.627	Negative charged surface: 191.376	Volume: 209.5
Hydrophobic surface: 331.054	Hydrophilic surface: 80.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.