MMsINC Database Search


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MMsINC code: MMs00098695

Type: Neutral
Formula: C₇H₃Cl₂N₃S₂

SMILES:

ClC/1=NSS\C\1=N/c1ncc(Cl)cc1

InChI:

InChI=1/C7H3Cl2N3S2/c8-4-1-2-5(10-3-4)11-7-6(9)12-14-13-7/h1-3H/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5926 kcal/mol

Physical Properties
Molecular Weight: 264.16 g/mol	logS: -5.28769	SlogP: 3.7123	Reactive groups: 1

Topological Properties
Globularity: 6.23178e-07	Sterimol/B1: 2.18488	Sterimol/B2: 2.19256	Sterimol/B3: 3.33968
Sterimol/B4: 4.92409	Sterimol/L: 12.6919

Surface and Volume Properties
Accessible surface: 401.251	Positive charged surface: 170.959	Negative charged surface: 230.292	Volume: 193.5
Hydrophobic surface: 281.16	Hydrophilic surface: 120.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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.