MMsINC Database Search


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MMsINC code: MMs01572438

Type: Neutral
Formula: C₁₉H₂₂N₆O₃S

SMILES:

S(CC(=O)NC(=O)NC(C)(C)C)c1nnc(n1Cc1occc1)-c1cccnc1

InChI:

InChI=1/C19H22N6O3S/c1-19(2,3)22-17(27)21-15(26)12-29-18-24-23-16(13-6-4-8-20-10-13)25(18)11-14-7-5-9-28-14/h4-10H,11-12H2,1-3H3,(H2,21,22,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2785 kcal/mol

Physical Properties
Molecular Weight: 414.49 g/mol	logS: -5.83025	SlogP: 2.9642	Reactive groups: 0

Topological Properties
Globularity: 0.0258565	Sterimol/B1: 2.18422	Sterimol/B2: 4.72327	Sterimol/B3: 4.87003
Sterimol/B4: 6.32041	Sterimol/L: 21.2009

Surface and Volume Properties
Accessible surface: 691.349	Positive charged surface: 422.206	Negative charged surface: 269.143	Volume: 377.5
Hydrophobic surface: 461.798	Hydrophilic surface: 229.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.