MMsINC Database Search


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MMsINC code: MMs01964153

Type: Neutral
Formula: C₁₆H₂₁N₅O₂S

SMILES:

S(=O)(=O)(Nc1cc2nc(n(c2cc1)CC(C)C)Cn1ccnc1)C

InChI:

InChI=1/C16H21N5O2S/c1-12(2)9-21-15-5-4-13(19-24(3,22)23)8-14(15)18-16(21)10-20-7-6-17-11-20/h4-8,11-12,19H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8083 kcal/mol

Physical Properties
Molecular Weight: 347.443 g/mol	logS: -2.36527	SlogP: 2.8414	Reactive groups: 0

Topological Properties
Globularity: 0.0915441	Sterimol/B1: 2.86401	Sterimol/B2: 3.11639	Sterimol/B3: 3.91781
Sterimol/B4: 9.03198	Sterimol/L: 15.1721

Surface and Volume Properties
Accessible surface: 577.898	Positive charged surface: 370.705	Negative charged surface: 207.193	Volume: 321.875
Hydrophobic surface: 384.04	Hydrophilic surface: 193.858

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.