MMsINC Database Search


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MMsINC code: MMs01229729

Type: Neutral
Formula: C₉H₁₀N₂S₂

SMILES:

S1C(N(NC1=S)c1ccccc1)C

InChI:

InChI=1/C9H10N2S2/c1-7-11(10-9(12)13-7)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1014 kcal/mol

Physical Properties
Molecular Weight: 210.325 g/mol	logS: -3.81785	SlogP: 2.3753	Reactive groups: 0

Topological Properties
Globularity: 0.171318	Sterimol/B1: 2.27856	Sterimol/B2: 2.4317	Sterimol/B3: 4.20128
Sterimol/B4: 6.6892	Sterimol/L: 12.1539

Surface and Volume Properties
Accessible surface: 399.367	Positive charged surface: 182.78	Negative charged surface: 216.586	Volume: 192.5
Hydrophobic surface: 231.288	Hydrophilic surface: 168.079

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