MMsINC Database Search


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MMsINC code: MMs01631141

Type: Neutral
Formula: C₁₇H₁₉N₅O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)Nc2cc3[nH]ncc3cc2)c(cc1)C

InChI:

InChI=1/C17H19N5O2S2/c1-11-4-7-14(26(23,24)22(2)3)9-15(11)20-17(25)19-13-6-5-12-10-18-21-16(12)8-13/h4-10H,1-3H3,(H,18,21)(H2,19,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.916 kcal/mol

Physical Properties
Molecular Weight: 389.504 g/mol	logS: -4.82544	SlogP: 2.93052	Reactive groups: 0

Topological Properties
Globularity: 0.0561572	Sterimol/B1: 2.18481	Sterimol/B2: 2.99807	Sterimol/B3: 4.56555
Sterimol/B4: 9.67224	Sterimol/L: 15.5418

Surface and Volume Properties
Accessible surface: 613.894	Positive charged surface: 392.187	Negative charged surface: 216.538	Volume: 343.75
Hydrophobic surface: 434.39	Hydrophilic surface: 179.504

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.