MMsINC Database Search


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MMsINC code: MMs00965153

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S

SMILES:

s1c2c(n3c(c2)C(=O)N(N=C3C)C(CC)C(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C19H19N5O2S/c1-3-14(18(25)21-11-13-5-4-7-20-10-13)24-19(26)16-9-17-15(6-8-27-17)23(16)12(2)22-24/h4-10,14H,3,11H2,1-2H3,(H,21,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1377 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -3.34591	SlogP: 3.0965	Reactive groups: 0

Topological Properties
Globularity: 0.0917497	Sterimol/B1: 2.31354	Sterimol/B2: 2.52958	Sterimol/B3: 6.01097
Sterimol/B4: 6.7453	Sterimol/L: 19.6597

Surface and Volume Properties
Accessible surface: 634.687	Positive charged surface: 371.5	Negative charged surface: 263.187	Volume: 348.5
Hydrophobic surface: 516.15	Hydrophilic surface: 118.537

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.