MMsINC Database Search


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MMsINC code: MMs02042251

Type: Neutral
Formula: C₁₈H₁₇N₅O₂S₂

SMILES:

s1ccnc1NC(=O)CSC1=NC(=O)N(C2=C1CCC2)Cc1cccnc1

InChI:

InChI=1/C18H17N5O2S2/c24-15(21-17-20-7-8-26-17)11-27-16-13-4-1-5-14(13)23(18(25)22-16)10-12-3-2-6-19-9-12/h2-3,6-9H,1,4-5,10-11H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.962 kcal/mol

Physical Properties
Molecular Weight: 399.499 g/mol	logS: -4.00885	SlogP: 3.9485	Reactive groups: 0

Topological Properties
Globularity: 0.0464177	Sterimol/B1: 2.5497	Sterimol/B2: 3.19009	Sterimol/B3: 4.66285
Sterimol/B4: 8.88161	Sterimol/L: 18.6873

Surface and Volume Properties
Accessible surface: 632.635	Positive charged surface: 406.281	Negative charged surface: 226.354	Volume: 349.625
Hydrophobic surface: 456.344	Hydrophilic surface: 176.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.