MMsINC Database Search


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MMsINC code: MMs01085284

Type: Neutral
Formula: C₁₇H₂₀N₄S₂

SMILES:

S=C(Nc1ccccc1)NC(CNC(=S)Nc1ccccc1)C

InChI:

InChI=1/C17H20N4S2/c1-13(19-17(23)21-15-10-6-3-7-11-15)12-18-16(22)20-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H2,18,20,22)(H2,19,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.295 kcal/mol

Physical Properties
Molecular Weight: 344.507 g/mol	logS: -6.02633	SlogP: 3.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0209552	Sterimol/B1: 2.3384	Sterimol/B2: 2.55684	Sterimol/B3: 4.02708
Sterimol/B4: 8.75236	Sterimol/L: 19.0527

Surface and Volume Properties
Accessible surface: 619.588	Positive charged surface: 349.904	Negative charged surface: 269.685	Volume: 331.5
Hydrophobic surface: 439.444	Hydrophilic surface: 180.144

Pharmacophoric Properties
Hydrogen bond donors: 4	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.