MMsINC Database Search


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MMsINC code: MMs00319239

Type: Neutral
Formula: C₁₉H₁₈N₆O₂S

SMILES:

S(c1nc2N(C)C(=O)NC(=O)c2n1Cc1cc(ccc1)C)c1nc(ccn1)C

InChI:

InChI=1/C19H18N6O2S/c1-11-5-4-6-13(9-11)10-25-14-15(24(3)18(27)23-16(14)26)22-19(25)28-17-20-8-7-12(2)21-17/h4-9H,10H2,1-3H3,(H,23,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.046 kcal/mol

Physical Properties
Molecular Weight: 394.459 g/mol	logS: -6.30113	SlogP: 3.05544	Reactive groups: 0

Topological Properties
Globularity: 0.0786208	Sterimol/B1: 2.51378	Sterimol/B2: 4.4929	Sterimol/B3: 5.13846
Sterimol/B4: 8.34442	Sterimol/L: 16.3168

Surface and Volume Properties
Accessible surface: 621.526	Positive charged surface: 403.515	Negative charged surface: 218.011	Volume: 354.75
Hydrophobic surface: 460.246	Hydrophilic surface: 161.28

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.