MMsINC Database Search


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MMsINC code: MMs01543317

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S

SMILES:

S(CC(=O)c1[nH]ccc1)c1n2-c3c(cccc3)C(=O)N(c2nn1)CCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6781 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -5.88422	SlogP: 3.3307	Reactive groups: 0

Topological Properties
Globularity: 0.0252572	Sterimol/B1: 2.10814	Sterimol/B2: 2.27693	Sterimol/B3: 4.34448
Sterimol/B4: 10.5898	Sterimol/L: 18.5118

Surface and Volume Properties
Accessible surface: 639.105	Positive charged surface: 355.571	Negative charged surface: 283.534	Volume: 346.875
Hydrophobic surface: 429.341	Hydrophilic surface: 209.764

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